NDLI: Vibrational and electronic spectra of benzophenone in different phase states: Ab initio calculations and experiment

Content Provider	Springer Nature Link
Author	Bezrodnaya, T. V. Mel’nik, V. I. Puchkovskaya, G. A. Savranskii, L. I.
Copyright Year	2006
Abstract	An ab initio method has been used to perform quantum mechanical calculations of the formation energy of different conformers of benzophenone: planar molecule, twisted molecule, planar molecule dimer, twisted molecule dimer; electronic and vibrational spectra of these conformers were also obtained. An assessment of the medium (solvent) influence on the optimal geometry, dipole moment and stability of different forms of benzophenone was performed in the self-consistent reaction field approximation. It is shown that the twisted conformer is more stable than the planar one (the difference of free energies is 32 kJ/mol for free molecules) and it becomes even more stable with the increase in solvent polarity. The calculated electronic and vibrational spectra agree well with the experimental data and properly reflect the complication of the vibrational spectrum when passing from the gaseous phase to the condensed state of benzophenone. The difference between spectral properties of the two dimer forms allows their identification from the spectra and qualitative explanation of the observed peculiarities of phosphorescence of the amorphous phase of benzophenone by the stabilization of different conformers.
Starting Page	194
Ending Page	199
Page Count	6
File Format	PDF
ISSN	00224766
Journal	Journal of Structural Chemistry
Volume Number	47
Issue Number	1
e-ISSN	15738779
Language	English
Publisher	Kluwer Academic Publishers-Consultants Bureau
Publisher Date	2006-01-01
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	benzophenone ab initio calculation conformers electronic and vibrational spectra Inorganic Chemistry Physical Chemistry Atoms, Molecules, Clusters and Plasmas Atomic and Molecular Structure and Spectra Solid State Physics and Spectroscopy
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Physical and Theoretical Chemistry Inorganic Chemistry

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