Analysis of the structures, infrared spectra, and Raman spectra for methyl, ethyl, isopropyl, and tert-butyl radicals

Extensive ab initio calculations are reported for the optimized geometries of the methyl, ethyl, isopropyl, and tert-butyl radicals. In addition, vibrational frequencies and infrared and Raman intensities are computed and compared with experimental infrared spectra of the series of radicals. The the...

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Bibliographic Details
Published in:Journal of the American Chemical Society 1991-01, Vol.113 (1), p.317-328
Main Authors: Pacansky, Jacob, Koch, W, Miller, M. D
Format: Article
Language:English
Subjects:
400102 - Chemical & Spectral Procedures
400201 - Chemical & Physicochemical Properties
ALKYL RADICALS
Atomic and molecular physics
BOND ANGLE
BOND LENGTHS
BUTYL RADICALS
CALCULATION METHODS
DATA
DIMENSIONS
ELECTRONIC STRUCTURE
Electronic structure of atoms, molecules and their ions: theory
ENERGY LEVELS
ETHYL RADICALS
Exact sciences and technology
EXCITED STATES
INFORMATION
INFRARED SPECTRA
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
ISOPROPYL RADICALS
LENGTH
METHYL RADICALS
NUMERICAL DATA
Physics
RADICALS
RAMAN SPECTRA
SPECTRA
THEORETICAL DATA
VIBRATIONAL STATES
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Description
Summary:Extensive ab initio calculations are reported for the optimized geometries of the methyl, ethyl, isopropyl, and tert-butyl radicals. In addition, vibrational frequencies and infrared and Raman intensities are computed and compared with experimental infrared spectra of the series of radicals. The theoretical calculations are used to assign experimental vibrational spectra and elucidate the radical structure.
ISSN:0002-7863
1520-5126
DOI:10.1021/ja00001a046