The Calculation of Some CH Wag Group Frequencies in Substituted Benzenes, Naphthalenes, and Acetylenes
- 1 November 1976
- journal article
- research article
- Published by SAGE Publications in Applied Spectroscopy
- Vol. 30 (6), 589-593
- https://doi.org/10.1366/000370276774456714
Abstract
Nineteen quantitative relationships are presented which enable the calculation of certain CH wag group frequencies in some substituted benzenes, naphthalenes, and acetylenes. Four involve computer calculation of molecular orbital electron densities and one involves Hammett values. The remaining 14 relationships involve simple functions between different CH wag group frequencies based on electron density relationships. This verifies a general tendency for unsaturated CH wag force constants to be weakened when the total electron density on the carbon of the CH is increased.Keywords
This publication has 16 references indexed in Scilit:
- Calculation of infrared group frequencies from molecular orbital theory—I: Out-of-plane CH2 and CH bending vibrations in substituted ethylenesSpectrochimica Acta Part A: Molecular Spectroscopy, 1971
- Molecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole momentsJournal of the American Chemical Society, 1967
- Approximate Self-Consistent Molecular Orbital Theory. I. Invariant ProceduresThe Journal of Chemical Physics, 1965
- Infra-red and Raman spectra of propynalSpectrochimica Acta, 1961
- Infrared absorptions characteristic of the terminal acetylenic group (-CC-H)Spectrochimica Acta, 1960
- Infrared Spectra and Force Constants of CyanoacetyleneThe Journal of Chemical Physics, 1957
- The Infrared Spectra of Aromatic Compounds. II. Evidence Concerning the Interaction of π-Electrons and σ-Bond Orbitals in C-H Out-of-plane Bending Vibrations1Journal of the American Chemical Society, 1956
- Infra-red and Raman spectra of diacetyleneProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1952
- The Infra-Red Spectrum of AcetyleneThe Journal of Chemical Physics, 1950
- The Interpretation of the Vibrational Spectra of the C6 Hydrocarbons 22-Dimethyl Butane, 22-Dimethyl−3-Butene, and 22-Dimethyl−3-ButyneThe Journal of Chemical Physics, 1949