NIS, IR and Raman spectra with quantum mechanical calculations for analyzing the force field of hypericin model compounds

Journal Article · Tue Jun 15 00:00:00 EDT 1999 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.59465· OSTI ID:21208174

Ulicny, Jozef ^[1]; Leulliot, Nicolas; Ghomi, Mahmoud ^[1]; Grajcar, Lydie; Baron, Marie-Helene ^[2]; Jobic, Herve ^[3]

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1. Laboratoire de Physicochimie Biomoleculaire et Cellulaire, UPRESA 7033, Universite P. and M. Curie, Case Courrier 138, 75252 Paris Cedex 05 (France)
2. Laboratoire de Dynamique, Interactions et Reactivite, CNRS, 2 rue H. Dunant, 94320 Thiais (France)
3. Institut de Recherche sur la Catalyse, 2 avenue A. Einstein, 69626 Villeurbanne (France)

Geometry optimization as well as harmonic force field calculations at HF and DFT levels of theory have been performed in order to elucidate the ground state properties of anthrone and emodin, two polycyclic conjugated molecules considered as hypericin model compounds. NIS, IR and FT-Raman spectra of these compounds have been recorded to validate the calculated results (geometry and vibrational modes). Calculated NIS spectra using the lowest energy conformers are in agreement with experiment. In addition, the intramolecular H-bonds in emodin predicted by the calculations can be evidenced using IR spectra as a function of temperature.

• OSTI ID: 21208174
• Journal Information: AIP Conference Proceedings, Vol. 479, Issue 1; Conference: Workshop on neutrons and numerical methods, Grenoble (France), 9-12 Dec 1998; Other Information: DOI: 10.1063/1.59465; (c) 1999 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
62 RADIOLOGY AND NUCLEAR MEDICINE
ABSORPTION SPECTROSCOPY
CHEMICAL BONDS
CRYSTAL STRUCTURE
DRUGS
GROUND STATES
HARTREE-FOCK METHOD
INFRARED SPECTRA
MOLECULES
NEUTRON DIFFRACTION
ORGANIC COMPOUNDS
QUANTUM MECHANICS
RAMAN SPECTRA
RAMAN SPECTROSCOPY
TEMPERATURE DEPENDENCE