Analysis of the vibrational spectra of new OH-containing E-4-arylmethylene-3-isochromanones and 3-arylcoumarins

Journal of Biochemical and Biophysical Methods - Tập 69 - Trang 163-177 - 2006
Gábor Keresztury1, Sándor Holly, Viktória Komlósi1, Krisztina István1, Tamás Lóránd2
1Chemical Research Center, Hungarian Academy of Sciences, P.O. Box 17, H-1525 Budapest, Hungary
2Department of Biochemistry and Medical Chemistry, University Medical School of Pécs, H-7601 Pécs, P.O. Box 99, Hungary

Tài liệu tham khảo

Lóránd, 2002, Improved solvent-free synthesis and structure elucidation of (E)- and (Z)-4-arylmethylene-3-isochromanones, Eur J Org Chem, 10, 2996, 10.1002/1099-0690(200209)2002:17<2996::AID-EJOC2996>3.0.CO;2-G Keresztury, 2002, Analysis of vibrational spectra of some new E- and Z-4-arylidene-3-isochromanones, Vibr Spectrosc, 29, 53, 10.1016/S0924-2031(01)00177-1 Keresztury, 2004, Analysis of vibrational spectra of some new E- and Z-4-arylidene-3-isochromanones — Part 2. Isomers and conformers of the 2′-pyrrolyl and 2′-nitrophenyl derivatives, J Biochem Biophys Methods, 61, 107, 10.1016/j.jbbm.2004.04.012 Frisch, 2002 Portmann S, and Lüthi HP. MOLEKEL: an Interactive Molecular Graphics Tool. CHIMIA 54 (2000) 766-70; Flükiger PF., Thèse No 2561, Université de Genève, Genève, 1992; http://www.cscs.ch/molekel. Pulay, 1983, Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled Quantum Mechanical (SQM) force fields of glyoxal, acrolein, butadiene, formaldehyde, and ethylene, J Am Chem Soc, 105, 7037, 10.1021/ja00362a005 Rauhut, 1995, Transferable scale factors for density functional derived vibrational force fields, J. Phys. Chem., 99, 3093, 10.1021/j100010a019 Sundius, 1990, Molvib — a flexible program for force field calculations, J Mol Struct, 218, 321, 10.1016/0022-2860(90)80287-T Sundius T. Scaling of ab initio force fields by Molvib, Vibr. Spectrosc., 29 (2002) 89–95. MOLVIB(v.7.0): Calculation of Harmonic Force Fields and Vibrational Modes of Molecules, QCPE program No. 807 (2002). Keresztury, 1993, Vibrational spectra of monothiocarbamates — II. IR and Raman spectra, conformational analysis and ab initio calculations of S-methyl-N,N-dimethylthiocarbamate, Spectrochim Acta, 49A, 2007, 10.1016/S0584-8539(09)91012-1 Barnes, 2004, Blue-shifting hydrogen bonds — are they improper or proper?, J Mol Struct, 704, 3, 10.1016/j.molstruc.2004.02.040