For citation:
Babkov L. M., Baran J., Davydova N. A., Uspenskiy K. E. Investigation of the influence of the hydrogen bonding on the structure and vibrational spectra of biphenylmethanols. Izvestiya of Saratov University. Physics , 2007, vol. 7, iss. 2, pp. 36-43. DOI: 10.18500/1817-3020-2007-7-2-36-43
Investigation of the influence of the hydrogen bonding on the structure and vibrational spectra of biphenylmethanols
Using density functional method (B3LYP/6-31G*), the structures of the biphenylmethanols, their h-bond complexes and methanol h-bond complexes, energies, dipole moments, polarizabilities, frequencies of normal vibrations (in harmonic approximation) and their intensities in vibrational spectra were simulated. The effect of methanol group location in the molecules of 2-, 3- and 4-biphenylmethanols and the influence of the hydrogen bonding on their geometry and vibrational spectra of the molecular systems due to H-bonding have been studied on the basis of molecular modeling.
- Babkov L.M., Baran J., Davydova N.A., Kukielski J.I., Trukhachev S.V. Vibrational spectra and structure model of 2- biphenylmethanol molecule // J. Mol. Struct. 2003. V.661−662. Р.41−48.
- Babkov L.M., Baran J., Davydova N.A, Trukhachev S.V. The Effect of the hydrogen bonds on the molecule conformation in 2-biphenylmethanol // J. Mol. Struct. 2004. V.700/1−3. Р.55−59.
- Baran J., Davydova N.A., Pietraszko A. Spectroscopic studi of the formation of molecular glasses // J. Mol. Struct. 2005. V.744−747. Р.301−305.
- Babkov L.M., Baran J., Davydova N.A., Pietraszko A., Uspenskiy K.E. Theoretical and empirical study of 2-biphenylmethanol molecule: the structure and intermolecular interactions // J. Mol. Struct. 2005. V.744−747. Р.433−438.
- Babkov L.M., Baran J., Davydova N.A., Uspenskiy K.E. Modeling of the structure and vibrational spectra of 2-biphenylmethanol using B3LYP method // J. Mol. Struct. 2006. V.792−793. Р.68−72.
- Baran J., Davydova N.A., Drozd M., Pietraszko A. Experimental evidence of formation of a new phase in supercooled liquid 2-biphenylmethanol // J. Phys.: Condens. Matter. 2006. V.18. Р.5695−5702.
- Грибов Л.А., Дементьев В.А. Моделирование колебательных спектров сложных соединений на ЭВМ. M., 1989.
- Frisch М.J., Trucks G.W., Schlegel H.B. Gaussian 03. Revision B.03. Pittsburgh PA: Gaussian Inc., 2003.
- SDBSWeb: http://www.aist.go.jp/RIODB/SDBS/ (National Institute of Advanced Industrial Science and Technology. 29.03.2006).
- Березин К.В., Кривохижина Т.В., Нечаев В.В. Применение метода линейного масштабирования частот в расчетах нормальных колебаний многоатомных молекул // Опт. и спектроск. 2003. Т.94. С.398-401.
- Иогансен А.В. ИК спектроскопия и определение энергии водородной связи // Водородная связь. М., 1981. С.112−155.
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