DEPARTMENT OF SCIENCE AND ENVIRONMENT

Education

DSc Thesis, "Intramolecular Interactions..." (ISBN 87-981954-0-9): Complete Document (30M) / Intro and Summary

Academic positions held

Teaching

Models and Visions in Chemistry
(16. RUC Modeldag, 2004)

Computational Chemistry
(Ribe Katedralskole, 2011)

A Selection of Previous Student Projects
Suggestions for Student Projects

Educational Video:

Produced by Lene Hedegaard Jensen and Tina Lybæk, Copenhagen’s Adult Education Centre
(KVUC), as part of Project E-Learning. The Perkin-Elmer Spectrum 2000 FT-IR spectro-
photometer is operated by lab technician Eva M. Karlsen, Roskilde University (RUC)

Home Page of the old 7.5 ECTS Lecture Course Quantum Chemistry & Spectroscopy (terminated 2007)

Research

Click on picture for brief research profile

Main fields:	Physical organic chemistry Computational quantum chemistry Linear Dichroism (LD) optical spectroscopy
Current interests:	Reactive intermediates H-bonding Polycyclic Aromatic Hydrocarbons Oxygen, Nitrogen, and Sulfur heterocycles

Pages on Google Scholar, LinkedIn, ResearchGate, Scopus, ORCID
RUC research registration (1992 - present)
List of publications (1973 - present)

Recent Work

J. Spanget-Larsen: "On the vibrational structure of acetylacetone enol: IR polarization spectroscopy and theoretical calculations", submitted for publication, October 2024. SSRN Preprint: DOI: 10.2139/ssrn.4980121.
D. D. Nguyen, N. C. Jones, S. V. Hoffmann, J. Spanget-Larsen: "Excited states of diphenylacetylene (tolan). Near and vacuum UV polarization spectroscopy", Eur. J. Chem. 15, 87-92 (2024). Open access: DOI: 10.5155/eurjchem.15.2.87-92.2546.
J. Spanget-Larsen: "Prediction of OH stretching frequencies for intramolecular OH···O linkages”, SSRN Preprint (2024). Open access: DOI: 10.2139/ssrn.4702777.
J. Spanget-Larsen: "The Pyridine-Iodine System in a Polyethylene Host. A Stoichiometric Analysis", Seminar, Dept. of Science and Environment, Roskilde University (2023). forskning.ruc.dk.
D. D. Nguyen, N. C. Jones, S. V. Hoffmann, J. Spanget-Larsen: "Near and vacuum UV polarization spectroscopy of 1,4-distyrylbenzene", Spectrochim. Acta A 286, 122019, pp 1-7 (2023). Open access: DOI: 10.1016/j.saa.2022.122019.
D. D. Nguyen, N. C. Jones, S. V. Hoffmann, J. Spanget-Larsen: "Excited states of trans-stilbene and 1,4-diphenylbutadiene. Near and vacuum UV polarization spectroscopy", J. Mol. Struct. 1293, 136206, pp 1-11 (2023). Open access: DOI: 10.1016/j.molstruc.2023.136206.
K. Visby, J. Spanget-Larsen: "On the complexity of the 1,3-dithiole-2-thione chromophore. UV-Vis polarization spectroscopy and theoretical calculations”, Chem. Phys. 560, 111574, pp 1-6 (2022). Open access: DOI: 10.1016/j.chemphys.2022.111574.

Various

A Selection of Research Publications

Ions, Radicals, and Reactive Intermediates

J. A. Pedersen, J. Spanget-Larsen: “Gallate semiquinone radical tri-anion. Experimental and theoretical studies of the ¹³C hyperfine coupling constants”, J. Mol. Struct. 1241, 130663, pp 1-9 (2021). Open access: DOI: 10.1016/j.molstruc.2021.130663
J. Spanget-Larsen: “Semiquinone radical anions derived from 2,3-dimethylchrysazin, 7-deoxyaklavinone, and aclacinomycin T. Computational studies of the influence of aprotic and protic solvents on the electron spin resonance spectra”, J. Mol. Liquids 320, 114508, pp 1-7 (2020). DOI: 10.1016/j.molliq.2020.114508
J. Spanget-Larsen: “Chrysazin semiquinone radical anion. A theoretical study of the influence of the solvent on the electron spin resonance spectrum”, Comput. Theor. Chem. 1185, 112878 (2020). DOI: 10.1016/j.comptc.2020.112878
H. T. Nguyen, D. D. Nguyen, J. Spanget-Larsen: “Ionic reaction products of iodine with pyridine, 4-methylpyridine, and 4-tert-butylpyridine in a polyethylene matrix. A FTIR polarization spectroscopic study”, Chem. Phys. Lett. 62, 1004-1015 (2019). DOI: 10.1016/j.cplett.2018.12.010
P. E. Hansen, T. Lund, J. Krake, J. Spanget-Larsen, S. Hvidt: "A Reinvestigation of the Ionic Liquid Diisopropylethylammonium Formate by NMR and DFT Methods", J. Phys. Chem. B 120, 11279-11286 (2016). DOI: 10.1021/acs.jpcb.6b08561.
P. E. Hansen, P. T. Nguyen, J. Krake, J. Spanget-Larsen, T. Lund: "Dye-sensitized solar cells and complexes between pyridines and iodines. A NMR, IR and DFT study", Spectrochim. Acta A 98, 247-251 (2012). DOI: 10.1016/j.saa.2012.08.006.
E. M. Karlsen, J. Spanget-Larsen: "FTIR investigation of the reaction between pyridine and iodine in a polyethylene host. Formation of N-iodopyridinium polyiodide", Chem. Phys. Lett. 473, 227-232 (2009). DOI: 10.1016/j.cplett.2009.04.005 (Editor's Choice).
J. Spanget-Larsen: "Formation of the N-Iodopyridinium Cation in an Alkane Environment. Mid-IR Linear Dichroism Investigation of the Pyridine-Iodine System in Stretched Polyethylene", paper presented at the 18th Conference on Physical Organic Chemistry in Warsaw, August 2006. ICPOC18 Abstract.
H. S. van Deurs, M. L. M. Espersen, R. Nissen, M. H. Rasmussen, C. J. S. Schönbeck, J. Spanget-Larsen: "Formation of the N-Iodopyridinium Cation in an Alkane Environment. Mid-IR Linear Dichroism Investigation of the Pyridine-Iodine System in Stretched Polyethylene" (2006). PSOS Abstract.
J.G. Radziszewski, J. Waluk, P. Kaszynski, J. Spanget-Larsen: "High resolution spectroscopic study of matrix-isolated reactive intermediates: Vibrational assignments for perfluoro-o-benzyne and 3-fluoro-o-benzyne", J. Phys. Chem. A 106, 6730-6737 (2002). DOI: 10.1021/jp0209998 - PSOS Abstract. (Dedicated to Dr. Peter Čársky on the occasion of his 60th birthday)
J.G. Radziszewski, M. Gil, A. Gorski, J. Spanget-Larsen, J. Waluk, B. Mróz: "Electronic States of the Phenoxyl Radical", J. Chem. Phys. 115, 9733-9738 (2001). DOI: 10.1063/1.1415465 - PSOS Abstract.
J. Spanget-Larsen, M. Gil, A. Gorski, D.M. Blake, J. Waluk, J.G. Radziszewski: "Vibrations of the Phenoxyl Radical", J. Am. Chem. Soc. 123, 11253-11261 (2001). DOI: 10.1021/ja0113596 - PSOS Abstract.
A. Lapinski, J. Spanget-Larsen, M. Langgård, J. Waluk, J.G. Radziszewski: "Raman Spectrum of the Phenyl Radical", J. Phys. Chem. A 105, 10520-10524 (2001). DOI: 10.1021/jp0114900 - PSOS Abstract. See also spectroscopyNOW. (Dedicated to Professor Erik W. Thulstrup on the occasion of his 60th anniversary)
J. P. Zheng, J. Waluk, J. Spanget-Larsen, D. M. Blake, J. G. Radziszewski: "Tetrazete (N₄). Can it be prepared and observed?", Chem. Phys. Lett. 328, 227-233 (2000). DOI: 10.1016/S0009-2614(00)00926-X.
P.E. Hansen, J. Spanget-Larsen, L.K. Laali: "Conformational Studies of Phenyl- and (1-Pyrenyl)triarylmethylcarbenium Ions: Semiempirical Calculations and NMR Investigations under Stable Ion Conditions", J. Org. Chem. 63, 1827-1845 (1998). DOI: 10.1021/jo9715480.
M. Langgård, J. Spanget-Larsen: "The strong influence of the solvent on the electronic spin resonance spectra of semiquinone radical anions. I. A theoretical investigation of the hyperfine constants of 1,2- and 1,4-benzosemiquinone by using density functional theory and polarizable continuum solvation models", J. Mol. Struct. (Theochem) 431, 173-180 (1998). DOI: 10.1016/S0166-1280(98)00040-2.

H-bonding and Proton Transfer

J. Spanget-Larsen: "On the vibrational structure of acetylacetone enol: IR polarization spectroscopy and theoretical calculations", submitted for publication, October 2024. Open access: SSRN preprint.
J. Spanget-Larsen: “Prediction of OH stretching frequencies for intramolecular OH···O linkages”, SSRN (2024). Open access: DOI: 10.2139/ssrn.4702777.
P. E. Hansen, M. Vakili, F. S. Kamounah, J. Spanget-Larsen: “NH Stretching Frequencies of Intramolecularly Hydrogen-Bonded Systems: An Experimental and Theoretical Study”, Molecules 26, 7651, pp. 1-19 (2021). Open access: DOI: 10.3390/molecules26247651.
P. E. Hansen, J. Spanget-Larsen, A. Jezierska, J. J. Panek: "Prediction of NH stretching frequencies of intramolecularly hydrogen-bonded primary amines", manuscript in preparation.
P. E. Hansen, F. S. Kamounah, B. A. Saeed, M. MacLachlan, J. Spanget-Larsen: “Intramolecular Hydrogen Bonds in Normal and Sterically Compressed o-Hydroxy Aromatic Aldehydes. Isotope Effects on Chemical Shifts and Hydrogen Bond Strength”, Molecules 24, 4533, pp 1-15 (2019). Open access: DOI: 10.3390/molecules24244533.
D. D. Nguyen, N. C. Jones, S. V. Hoffmann, J. Spanget-Larsen: “UV synchrotron radiation linear dichroism investigation of the anti-psoriatic drug anthralin”, PeerJ Physical Chemistry 1:e5, pp 1-14 (2019). Open access: DOI: 10.7717/peerj-pchem.5. (This paper honours the memory of Professor Erik W. Thulstrup and his fundamental contributions to the development of linear dichroism spectroscopy)
D. Bakarić, J. Alerić, T. Parlić-Risović, J. Spanget-Larsen: "Hydrogen bonding between ethynyl aromates and triethylamine: IR spectroscopic and computational study”, Spectrochim. Acta A 209, 288-294 (2019). DOI: 10.1016/j.saa.2018.10.058.
D. Bakarić, J. Spanget-Larsen: “2-Ethynylpyridine dimers: IR spectroscopic and computational study”, Spectrochim. Acta A 195, 41-46 (2018). DOI: 10.1016/j.saa.2018.01.046.
P. E. Hansen, J. Spanget-Larsen: "Review: NMR and IR investigations of strong intramolecular hydrogen bonds", Molecules 22, 552, pp 1-20 (2017). Open access: DOI: 10.3390/molecules22040552.
D. Vojta, K. Dominković, S. Miljanić, J. Spanget-Larsen: "Intramolecular hydrogen bonding in myricetin and myricitrin. Quantum chemical calculations and vibrational spectroscopy", J. Mol. Struct. 1131, 242-249 (2017). DOI: 10.1016/j.molstruc.2016.11.069.
D. Vojta, E. M. Karlsen, J. Spanget-Larsen: "Electronic states of myricetin. UV-Vis polarization spectroscopy and quantum chemical calculations", Spectrochim. Acta A 173, 182-187 (2017). DOI: 10.1016/j.saa.2016.09.012. (Dedicated to Professor Rolf Gleiter on the occasion of his 80th anniversary)
P. E. Hansen, J. Spanget-Larsen: "Structural studies on Mannich bases of 2-Hydroxy-3,4,5,6-tetrachlorobenzene. An UV, IR, NMR and DFT study. A mini-review", J. Mol. Struct. 1119, 235-239 (2016). DOI: 10.1016/j.molstruc.2016.04.075.
B. K. V. Hansen, M. Winther, J. Spanget-Larsen: "Intramolecular hydrogen bonding in (2-hydroxybenzoyl)benzoylmethane enol. Infrared linear dichroism spectroscopy and density functional theory calculations", ResearchGate (2014). DOI: 10.13140/2.1.2213.0243.
T. Lamhasni, S. Ait Lyazidi, M. Hnach, M. Haddad, D. Desmaële, J. Spanget-Larsen, D. D. Nguyen, L. Ducasse, "Photo-physical study of a hydroxy-quinoline derivative of Pim-1 kinase: Ultraviolet-visible linear dichroism spectroscopy and quantum chemical calculations", Spectrochim. Acta A 113, 452-458 (2013). DOI: 10.1016/j.saa.2013.04.125.
P. E. Hansen, J. Spanget-Larsen: "On the prediction of OH stretching frequencies in intramolecularly hydrogen bonded systems", J. Mol. Struct. 1018, 8-13 (2012), DOI: 10.1016/j.molstruc.2012.01.011.
J. Spanget-Larsen, B. K. V. Hansen, P. E. Hansen: "OH stretching frequencies in systems with intramolecular hydrogen bonds. Harmonic and anharmonic analyses", Chem. Phys. 389, 107-115 (2011). DOI: 10.1016/j.chemphys.2011.09.011. (Dedicated to Professor Dušan Hadži on the occasion of his 90th anniversary)
D. D. Nguyen, N. C. Jones, S. V. Hoffmann, J. Spanget-Larsen: "Synchrotron radiation linear dichroism (SRLD) investigation of the electronic transitions of quinizarin, chrysazin, and anthrarufin", Spectrochimica Acta A 77, 279-286 (2010). DOI: 10.1016/j.saa.2010.05.023 - PSOS Abstract.
J. Bak, J. Spanget-Larsen: "Molecular and vibrational structure of the extracellular bacterial signal compound N-butyryl-homoserine lactone (C4-HSL)", Vibr. Spectr. 49, 237-241 (2009). DOI: 10.1016/j.vibspec.2008.09.003.
S. C. Nguyen, B. K. V. Hansen, S. V. Hoffmann, J. Spanget-Larsen: "Electronic States of Emodin and Its Conjugate base. Synchrotron Linear Dichroism Spectroscopy and Quantum Chemical Calculations", Chem. Phys. 352, 167-174 (2008). DOI: 10.1016/j.chemphys.2008.06.007 - PSOS Abstract.
A. Gorski, Y. Posokhov, B. K. V. Hansen, J. Spanget-Larsen, J. Jasny, F. Duus, P. E. Hansen, J. Waluk: "Photochromism in p-methylbenzoylthioacetone and related β-thioxoketones", Chem. Phys. 338, 11-22 (2007). DOI: 10.1016/j.chemphys.2007.07.030 - PSOS Abstract.
P. E. Hansen, F. S. Kamounah, B. K. V. Hansen, J. Spanget-Larsen: "Conformational and tautomeric eccentricities of 2-acetyl-1,8-dihydroxy-2-naphthalenes", Magn. Reson. Chem. 45, 106-117 (2007). DOI: 10.1002/mrc.1925.
B. K. V. Hansen, A. Gorski, Y. Posokhov, F. Duus, P. E. Hansen, J. Waluk, J. Spanget-Larsen: "Monothiodibenzoylmethane: Structural and vibrational assignments", Vibr. Spectr. 43, 53-63 (2007). DOI: 10.1016/j.vibspec.2006.06.015.
A. Gorski, Y. Posokhov, B. K. V. Hansen, J. Spanget-Larsen, J. Jasny, F. Duus, P. E. Hansen, J. Waluk: "Photochromism and polarization spectroscopy of p-methyl(thiobenzoyl)acetone", Chem. Phys. 328, 205-215 (2006). DOI: 10.1016/j.chemphys.2006.06.033.
B. K. V. Hansen, M. Winther, J. Spanget-Larsen: "Intramolecular hydrogen bonding. Spectroscopic and theoretical studies of vibrational transitions in dibenzoylmethane enol", J. Mol. Struct. 790, 74-79 (2006). DOI: 10.1016/j.molstruc.2005.10.051 - PSOS Abstract.
O. Dmitrenko, W. Reischl, R. D. Bach, J. Spanget-Larsen: "TD DFT Computational Insight into the Origin of Wavelength-Dependent E/Z Photoisomerization of Urocanic Acid", J. Phys. Chem. A 108, 5662-5669 (2004). DOI: 10.1021/jp0499530.
Y. Posokhov, A. Gorsky, J. Spanget-Larsen, F. Duus, P. E. Hansen, J. Waluk: "Thioacetylacetone: Structural and Vibrational Assignments", ChemPhysChem 5, 495-502 (2004). DOI: 10.1002/cphc.200404016 - Abstract.
E. Sikorska, H. Szymusiak, I. V. Khmelinskii, A. Koziolowa, J. Spanget-Larsen, M. Sikorski: "Spectroscopy and Photophysics of Alloxazines Studied in Their Ground and First Excited States", J. Photochem. Photobiol. A 158, 45-53 (2003). DOI: 10.1016/S1010-6030(03)00104-7.
Y. Posokhov, A. Gorsky, J. Spanget-Larsen, F. Duus, P. E. Hansen, J. Waluk: "The structure of the phototransformation product of monothiodibenzoylmethane", Chem. Phys. Letters 350, 502-508 (2001). DOI: S0009-2614(01)01353-7 - PSOS Abstract.
J. Spanget-Larsen: "Infrared absorption and Raman scattering of (Z)-3-hydroxypropenal (malonaldehyde enol). A density functional theoretical study", Chem. Phys. 240, 51-61 (1999). DOI: 10.1016/S0301-0104(98)00366-8 - PSOS Abstract.
S. Møller, K. B. Andersen, J. Spanget-Larsen, J. Waluk: "Excited state intramolecular proton transfer in anthralin: Fluorescence spectroscopy and quantum chemical calculations", Chem. Phys. Lett. 291, 51 (1998). DOI: 10.1016/S0009-2614(98)00546-6 - PSOS Abstract.
K. B. Andersen, J. Spanget-Larsen: "Electronic transitions and intramolecular hydrogen bonding in Anthralin. UV-VIS linear dichroism spectroscopy and quantum chemical calculations", Spectrochim. Acta A 53, 2615-2625 (1997). DOI: 10.1016/10.1016/S1386-1425(97)00198-4 - PSOS Abstract.
J. Spanget-Larsen: "Structure-Reactivity Correlations for Aza-arenes. Proton Affinities, pKa Values, Hydrogen-Deuterium Exchange Rates, and Radical-Induced ¹³C Shifts", J. Phys. Org. Chem. 8, 496-505 (1995). DOI: 10.1002/poc.610080709.
F. Madsen, I. Terpager, K. Olskær, J. Spanget-Larsen: "Ultraviolet-visible and infrared linear dichroism spectroscopy of 1,8-dihydroxy-9,10-anthraquinone aligned in stretched polyethylene", Chem. Phys. 165, 351-360 (1992). DOI: 10.1016/0301-0104(92)87050-J. (Dedicated to Professor Erik W. Thulstrup on the occasion of his 50th anniversary)

Conjugated Hydrocarbons

D. D. Nguyen, N. C. Jones, S. V. Hoffmann, J. Spanget-Larsen: "Excited states of diphenylacetylene (tolan). Near and vacuum UV polarization spectroscopy", Eur. J. Chem. 15, 87-92 (2024). Open access: DOI: 10.5155/eurjchem.15.2.87-92.2546.
D. D. Nguyen, N. C. Jones, S. V. Hoffmann, J. Spanget-Larsen: "Near and vacuum UV polarization spectroscopy of 1,4-distyrylbenzene", Spectrochim. Acta A 286, 122019, pp 1-7 (2023). Open access: DOI: 10.1016/j.saa.2022.122019.
D. D. Nguyen, N. C. Jones, S. V. Hoffmann, J. Spanget-Larsen: "Excited states of trans-stilbene and 1,4-diphenylbutadiene. Near and vacuum UV polarization spectroscopy", J. Mol. Struct. 1293, 136206, pp 1-11 (2023). Open access: DOI: 10.1016/j.molstruc.2023.136206.
P. W. Thulstrup, N. C. Jones, S. V. Hoffmann, J. Spanget-Larsen: “UV polarisation spectroscopy of 1,4-diethynylbenzene”, Mol. Phys. 119, e1853841, pp 1-7 (2021). DOI: 10.1080/00268976.2020.1853841.
D. D. Nguyen, N. C. Jones, S. V. Hoffmann, J. Spanget-Larsen: "Vacuum UV Polarization Spectroscopy of p-Terphenyl", J. Phys. Chem. A 122, 184-191 (2018). DOI: 10.1021/acs.jpca.7b10442.
P. W. Thulstrup, N. C. Jones, S. V. Hoffmann, J. Spanget-Larsen: "Electronic states of the fluorophore 9,10-bis(phenylethynyl)anthracene (BPEA). A synchrotron radiation linear dichroism investigation", Chem. Phys. Lett. 559, 35-40 (2013) . DOI: 10.1016/j.cplett.2013.01.005.
D. D. Nguyen, N. C. Jones, S. V. Hoffmann, S. H. Andersen, P. W. Thulstrup, J. Spanget-Larsen: "Electronic states of 1,4-bis(phenylethynyl)benzene. A synchrotron radiation linear dichroism investigation", Chem. Phys. 392, 130-135 (2012). DOI: 10.1016/j.chemphys.2011.10.036. (Dedicated to Professor Rolf Gleiter on the occasion of his 75th anniversary)
P. W. Thulstrup, S. V. Hoffman, B. K. V. Hansen, J. Spanget-Larsen, "Unique interplay between electronic states and dihedral angle for the molecular rotor diphenyldiacetylene", Phys. Chem. Chem. Phys. (PCCP) 13, 16168-16174 (2011). DOI: 10.1039/c0cp02914a. - PSOS Abstract.
D. D. Nguyen, S. V. Hoffmann, N. Jones, J. Spanget-Larsen, "Electronic states of model hydrocarbon chromophores investigated by Synchrotron Radiation Linear Dichroism (SRLD) spectroscopy on aligned samples", PSOS Newsletter (2010). PSOS Abstract.
K. H. Swiatek, J. Spanget-Larsen, "Prediction of UV-VIS Absorbance Data for Polycyclic Aromatic Hydrocarbons (PAHs). Performance of the LCOAO Procedure for Medium to Large Benzenoid Chromophores", PSOS Newsletter (2009). PSOS Abstract - Download as pdf file. ResearchGate (December, 2014). DOI: 10.13140/2.1.2307.7440.
B. K. V. Hansen, S. Møller, J. Spanget-Larsen, "The vibrational structure of (E,E')-diphenyl-1,3-butadiene. Linear dichroism FT-IR spectroscopy and quantum chemical calculations", Spectrochim. Acta A 65, 770-778 (2006). DOI: 10.1016/j.saa.2006.01.008
Chr. Johannessen, J. Spanget-Larsen, "The vibrational structure of anthanthrene. Infrared linear dichroism, Raman spectroscopy, and quantum chemical calculations", in preparation.
Chr. Johannessen, A. Gorski, J. Waluk, J. Spanget-Larsen, "Electronic states of anthanthrene. Linear and magnetic circular dichroism, polarized fluorescence, and quantum chemical calculations", Polycycl. Arom. Compds. 25, 23-45 (2005). DOI: 10.1080/104066390506118 - PSOS Abstract. (Dedicated to Professor Josef Michl on the occasion of his 65th anniversary)
J. Fleischhauer, U. Höweler, J. Spanget-Larsen, G. Raabe, J. Michl: "Magnetic Circular Dichroism of Nonaromatic Cyclic π-Electron Systems. 5. Biphenylene and Its Aza Analogues", J. Phys. Chem. A 108, 3225-3234 (2004). DOI: 10.1021/jp037806g.
J. Spanget-Larsen, "The alternant hydrocarbon pairing theorem and all-valence electrons theory. An approximate LCOAO theory for the electronic absorption and MCD spectra of conjugated organic compounds", Theoret. Chem. Acc. 98, 137-153 (1997). DOI: 10.1007/s002140050287 - PSOS Abstract.
E. W. Thulstrup, J. Spanget-Larsen, J. Waluk: "The molecular and electronic structure of dibenzo[g,p]chrysene: A twisted case", Theor. Chim. Acta 89, 301-309 (1994). DOI: 10.1007/BF01114103 - PSOS Abstract. (Dedicated to Professor Jan Linderberg on the occasion of his 60th anniversary)
J. Spanget-Larsen, J. Waluk, S. Eriksson, E. W. Thulstrup: "Electronic States of Benzo[a]pyrene. Linear and Magnetic Circular Dichroism, Polarized Fluorescence, and Quantum Chemical Calculations", J. Amer. Chem. Soc. 114, 1942-1949 (1992). DOI: 10.1021/ja00032a003.
J. Spanget-Larsen, J. Waluk, E. W. Thulstrup: "Electronic States of Chrysene. Linear and Magnetic Circular Dichroism and Quantum Chemical Calculations", J. Phys. Chem. 94, 1800-1806 (1990). DOI: 10.1021/j100368a018. Erratum: 94, 6926 (1990). DOI: 10.1021/j100380a072.
J. Spanget-Larsen: “The Alternant Hydrocarbon Pairing Theorem and All-Valence Electrons Theory. An Approximate LCOAO Theory for the Electronic Absorption and MCD Spectra of Conjugated Organic Compounds. 1.”, Croat. Chem. Acta 59, 711-717 (1986). Download Pdf-file.
J. Spanget-Larsen:"Breakdown of the One-Electron Picture of Ionization for Hydrocarbon π Systems", Croat. Chem. Acta 56, 991-1010 (1984). Download Pdf-file.
J. Spanget-Larsen: "Electronic States of the [2_n]cyclophanes", Theoret. Chim. Acta 64, 187-203 (1983). DOI: 10.1007/BF00551396.

Heterocyclic and Other Compounds

K. Visby, J. Spanget-Larsen: "On the complexity of the 1,3-dithiole-2-thione chromophore. UV-Vis polarization spectroscopy and theoretical calculations”, Chem. Phys. 560, 111574, pp 1-6 (2022). Open access: DOI: 10.1016/j.chemphys.2022.111574.
P. W. Thulstrup, S. V. Hoffmann, N. C. Jones, J. Spanget-Larsen: "Electronic transitions of tetrathiafulvalene oriented in polyethylene film. Near and vacuum UV synchrotron radiation polarization spectroscopy”, Chem. Phys. Impact 2, 10009, pp 1-6 (2021). Open access: DOI: 10.1016/j.chphi.2020.100009.
J. Spanget Larsen: "Dibenzo-p-dioxin. Twisted and puckered excited state molecular geometries”, Comput. Theor. Chem. 1164, 112551 (2019). DOI: 10.1016/j.comptc.2019.112551.
D. D. Nguyen, N. C. Jones, S. V. Hoffmann, J. Spanget Larsen: "Electronic States of Dibenzo-p-dioxin. A Synchrotron Radiation Linear Dichroism Investigation”, Chem. Phys. 519, 64-68 (2019). DOI: 10.1016/j.chemphys.2018.12.003.
T. X. T. Luu, T.-T. T. Nguyen, T. Ngoc, J. Spanget-Larsen, F. Duus: "Fast and efficient green synthesis of thiosulfonate S-esters by microwave-supported permanganate oxidation of symmetrical disulfides", J. Sulfur Chem. 36, 340-350 (2015). DOI: 10.1080/17415993.2015.1025404.
T. K. Eriksen, E. Karlsen, J. Spanget-Larsen: "Molecular and vibrational structure of diphenylether and its 4,4'-dibromo derivative. Infrared linear dichroism spectroscopy and density functional theory calculations". ResearchGate (2015). DOI: 10.13140/2.1.2771.5366 - PSOS Abstract.
T. X. T. Luu, F. Duus, J. Spanget-Larsen: "Molecular and vibrational structure of thiosulfonate S-esters", J. Mol. Struct. 1049, 165-171 (2013). DOI:10.1016/j.molstruc.2013.06.033.
D. D. Nguyen, J. Trunk, L. Nakhimovsky, J. Spanget-Larsen: "Electronic transitions of fluorene, dibenzofuran, carbazole, and dibenzothiophene. From the onset of absorption to the ionization threshold", J. Mol. Spectrosc. 264, 19-25 (2010). DOI: 10.1016/j.jms.2010.08.009.
T. K. Eriksen, B. K. V. Hansen, J. Spanget-Larsen: "The Vibrational Structure of Dibenzo-p-dioxin. Infrared Linear Dichroism, Raman Spectroscopy, and Quantum Chemical Calculations", Polish J. Chem. 82, 921-934 (2008). PSOS Abstract. (Dedicated to Professor Zbigniew R. Grabowski on the occasion of his 80th birthday)
J. Spanget-Larsen, E. W. Thulstrup: "The electronic transitions of dibenzothiophene: Linear dichroism spectroscopy and quantum chemical calculations", J. Mol. Struct. 661-662, 603-610 (2003). DOI: 10.1016/S0022-2860(03)00509-X - PSOS Abstract. (Dedicated to Professor Schrader for his outstanding contributions to spectroscopy over many years)
J. Spanget-Larsen: "Electronic states of 1,6,6aλ⁴-trithiapentalene and its 2,5-dimethyl and 2,5-diphenyl derivatives. Ultraviolet-visible linear dichroism spectroscopy and time-dependent density functional theory calculations", Spectrochim. Acta A 58, 2245-2255 (2002). DOI: 10.1016/S1386-1425(01)00726-0 - PSOS Abstract.
A. Lapinski, J. Spanget-Larsen, J. Waluk, J. G. Radziszewski: "Vibrations of nitrous oxide: Matrix isolation Fourier transform infrared spectroscopy of twelve N₂O isotopomers", J. Chem. Phys. 115, 1757-1764 (2001). DOI: 10.1063/1.1383031 - PSOS Abstract.
J. Spanget-Larsen, K. B. Andersen: "On the molecular and vibrational structure of 1,6,6aλ⁴-trithiapentalenes. Analysis of the "bell-clapper" asymmetrical S-S-S stretching mode", Phys. Chem. Chem. Phys. (PCCP) 3, 908-916 (2001). DOI: 10.1039/B009728O - PSOS Abstract.
J. Spanget-Larsen, D. Liang, E. Chen, E. W. Thulstrup: "Assignment of the IR and UV Spectra of Dibenzofuran: Linear Dichroism Spectroscopy and Quantum Chemical Calculations", Asian Chem. Lett. 4, 121-134 (2000). PSOS Abstract. (Dedicated to Professor Daniel H. Christensen on the occasion of his 70th birthday)
J. Spanget-Larsen, E. W. Thulstrup, J. Waluk: "Electronic states of diphenyl- and dipyridyl-s-tetrazines: linear and magnetic circular dichroism, and quantum chemical calculations", Chem. Phys. 254, 135-149 (2000). DOI: 10.1016/S0301-0104(00)00022-7 - PSOS Abstract.
P. W. Thulstrup, Th. Thormann, J. Spanget-Larsen, H. C. Bisgaard: "Interaction between Ellagic Acid and Calf Thymus DNA Studied with Flow Linear Dichroism UV-VIS Spectroscopy", Biochem. Biophys. Res. Comm. (BBRC) 265, 416-421 (1999). DOI: 10.1006/bbrc.1999.1694 - PSOS Abstract.
K. B. Andersen, J. Abildgaard, J. G. Radziszewski, J. Spanget-Larsen: "Molecular and Vibrational Structure of 1,6,6aλ⁴-Trithiapentalene. Infrared Linear Dichroism Spectroscopy and ab Initio Normal-Mode Analyses", J. Phys. Chem. A 101, 4475-4480 (1997). DOI: 10.1021/jp970777n - PSOS Abstract. (Dedicated to Professor Rolf Gleiter on the occasion of his 60th anniversary)
J. Spanget-Larsen, E. Chen, I. Shim: "Why is 1,6,6aλ⁴-Trithiapentalene Colored?", J. Am. Chem. Soc. 116, 11433-11435 (1994). DOI: 10.1021/ja00104a023 - PSOS Abstract.

Review Chapters, Contributions to Encyclopedias, Lecture Notes, Computer Programs, etc.

J. Spanget-Larsen: "The Pyridine-Iodine System in a Polyethylene Host", Emeriti Seminar, Dept. of Science and Environment, Roskilde University (2023). forskning.ruc.dk.
J. Spanget-Larsen: "Computerkemi og Molekylspektroskopi. Udvalgte resultater 2017-2021", Emeriti Seminar, Dept. of Science and Environment, Roskilde University (2021). forskning.ruc.dk.
P. E. Hansen, A. Jezierska, J. Panek, J. Spanget-Larsen: “Theoretical Calculations Are a Strong Tool in the Investigation of Strong Intramolecular Hydrogen Bonds”, in Molecular Spectroscopy: A Quantum Chemistry Approach, Y. Ozaki, M. J. Wójcik, J. Popp (Eds.). Volume 1, Chapter 8, pp 215-251. Wiley-VCH, Weinheim, Germany (2019). DOI: 10.1002/9783527814596.ch8.
E. W. Thulstrup, J. Waluk, J. Spanget-Larsen: "Electronic Spectroscopy: Linear Dichroism, Applications", in Encyclopedia of Spectroscopy and Spectrometry, Third Edition, J.C. Lindon, G.E. Tranter, D.W. Koppenaal, Eds. Academic Press, Oxford, UK (2017), pp 595-600. DOI: 10.1016/B978-0-12-803224-4.00190-4.
E. W. Thulstrup, J. Spanget-Larsen, J. Waluk: "Electronic Spectroscopy: Linear Dichroism, Instrumentation", in Encyclopedia of Spectroscopy and Spectrometry, Third Edition, J.C. Lindon, G.E. Tranter, D.W. Koppenaal, Eds. Academic Press, Oxford, UK (2017), pp 601-603. DOI: 10.1016/B978-0-12-803224-4.00191-6.
E. W. Thulstrup, J. Spanget-Larsen: "Spektroskopi med lineært polariseret lys", Molekylspektroskopi - et stykke dansk kemihistorie, Historisk-kemiske skrifter nr. 23, Dansk Selskab for Historisk Kemi & Dansk Forening for Molekylspektroskopi. Kapitel 7, pp 155-175 (2017). (Dedicated to Jürgen H. Eggers).
P. E. Hansen, J. Spanget-Larsen: "Review: NMR and IR investigations of strong intramolecular hydrogen bonds", Molecules 22, 552,1-20 (2017). Open access: DOI: 10.3390/molecules22040552.
J. Spanget-Larsen: "Solutions to selected exercise problems in quantum chemistry and spectroscopy", ResearchGate (2016). DOI: 10.13140/RG.2.2.15277.28644.
J. Spanget-Larsen: "Spectrophotometric determination of association constant: Computer program STEP", ResearchGate (2016). DOI: 10.13140/RG.2.1.3388.7765.
J. Spanget-Larsen: "Lecture Notes: Computational Chemistry", ResearchGate (2016). DOI: 10.13140/RG.2.1.1157.1282.
J. Spanget-Larsen: "Computational Chemistry Exercises", ResearchGate (2016). DOI: 10.13140/RG.2.1.1681.4160.
J. Spanget-Larsen: "NORFA Workshop 1997: Vibrational motion in a symmetric, double minimum potential", ResearchGate (2015). DOI: 10.13140/RG.2.1.3994.4161.
J. Spanget-Larsen: "Lecture Notes: Approximate Molecular Orbital Theory", ResearchGate (2015). DOI: 10.13140/RG.2.1.2115.5049.
J. Spanget-Larsen: "IR intensity in km/mol and Lorentz epsilon curve", ResearchGate (2015). DOI: 10.13140/RG.2.1.4181.6160.
J. Spanget-Larsen: "Problems in Quantum Chemistry and Optical Spectroscopy", ResearchGate (2015). DOI: 10.13140/RG.2.1.4024.8162.
J. Spanget-Larsen: "Notes on Linear Dichroism (LD) Spectroscopy", ResearchGate (2015). DOI: 10.13140/RG.2.1.4459.1527.
J. Spanget-Larsen: "NORFA Workshop 1997: The Harmonic Approximation for Polyatomic Molecules", ResearchGate (2015). DOI: 10.13140/RG.2.1.3672.7200.
J. Spanget-Larsen: "Structural Applications of Polarization Spectroscopy", Methods in Soft Materials Science, ResearchGate (2015). DOI: 10.13140/2.1.4894.2406.
J. Spanget-Larsen: "Lecture Notes: The Molecular Hamiltonian", ResearchGate (2015). DOI: 10.13140/RG.2.1.1012.3686.
J. Spanget-Larsen: "Lecture Notes: Molecular Symmetry and Optical Transitions", ResearchGate (2015). DOI: 10.13140/RG.2.1.1051.2800.
J. Spanget-Larsen: "Lecture Notes: Molecular Vibrational Symmetry Analysis", ResearchGate (2015). DOI: 10.13140/RG.2.1.3592.9441.
J. Spanget-Larsen: "LCOAO Computer Program", PC vs. 2005: Source code with sample input and output for the PAH terrylene, ResearchGate (2014). DOI: 10.13140/2.1.3455.6482.
J. Spanget-Larsen: "Computer Program NIKE", Numerical Integration of Kinetic Equations, PC vs. 2002: Source code with sample input and output for two chemical model reactions, ResearchGate (2014). DOI: 10.13140/2.1.2764.4482.
J. Spanget-Larsen: "Computer-kemi som redskab i løsningen af kemiske problemer" (in Danish), dansk kemi 91, Nr. 11, pp 25-26, Nov. 2010.
J. Spanget-Larsen: "Spot på forskningen: Bekæmpelse af biofilm-infektioner" (in Danish), RUCs Årsberetning 2009.
J. Spanget-Larsen: "Modeller og visioner i kemien" (in Danish), MATILDE - Nyhedsbrev for Dansk Matematisk Forening, Nr. 25, pp 11-14, Dec. 2005.
P. E. Hansen, J. Spanget-Larsen: "NMR and IR spectroscopy of Phenols", in The chemistry of phenols, Z. Rappoport (Ed.), John Wiley & Sons, pp 333-393 (2003). Book Review
R. Gleiter, J. Spanget-Larsen: "Photoelectron Spectra of Some Strained Hydrocarbons", in Advances in Strain in Organic Chemistry, B. Halton (Ed.), JAI Press Ltd, London (1992). Vol. 2, pp 143-189.
R. Gleiter, J. Spanget-Larsen: "Some Aspects of the Photoelectron Spectroscopy of Organic Sulfur Compounds", Topics in Current Chemistry: Spectroscopy 86, 139-195 (1979).