Journal ArticleDOI
A corrected valence force field for benzene
P.C. Painter,R.W. Snyder +1 more
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TLDR
In this article, a corrected valence force field for benzene is presented, and the force constants have been determined by refining the observed and calculated frequencies of 13 C and deuterated isotopes.About:
This article is published in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.The article was published on 1980-01-01. It has received 26 citations till now.read more
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The benzene ground state potential surface. II. Harmonic force field for the planar vibrations
Ali G. Ozkabak,Lionel Goodman +1 more
TL;DR: In this article, a complete harmonic force field in terms of nonredundant coordinates has been generated from experimental frequencies for D6h, D3h, and D2h isotopically labeled benzenes and degenerate mode Coriolis constants predicting broken symmetry labeled benzene frequencies to ± 0.1% on the average.
Journal ArticleDOI
The methylbenzenes—I. Vapor-phase vibrational fundamentals, internal rotations and a modified valence force field
TL;DR: In this paper, a modified valence force field is determined; the average error between the 736 observed and calculated wavenumbers is 6.59 cm −1 or 0.90%.
Journal ArticleDOI
Vibrational frequencies for polyatomic molecules. I. Indole and 2,3‐benzofuran spectra and analysis
TL;DR: In this paper, a method was presented that can predict the vibrational frequencies of two and three ring polycyclic molecules to an accuracy sufficient for identifying fundamental vibrations The scaled internal coordinate method of Pulay and co-workers is applied to force constants calculated with the Austin Method 1 semiempirical Hamilitonian.
Journal ArticleDOI
Some thoughts on the vibrational modes of toluene as a typical monosubstituted benzene
TL;DR: In this article, the normal modes of toluene, a typical monosubstituted benzene, were compared with the normal mode of benzene itself, and new notations for the normalized modes of benzenes were proposed.
Journal ArticleDOI
Fourier transform infrared and Raman spectral investigations of 5-aminoindole
TL;DR: The shift in the frequencies of the fundamental modes with the substituent amino group and the mixing of different normal modes are discussed with the help of potential energy distribution (PED) calculated through normal co-ordinate analysis.
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C. La Lau,R.G. Snyder +1 more