ANALYSIS OF THE STRUCTURES, INFRARED-SPECTRA, AND RAMAN-SPECTRA FOR THE METHYL, ETHYL, ISOPROPYL, AND TERT-BUTYL RADICALS

被引：98

作者：

PACANSKY, J

KOCH, W

MILLER, MD

机构：

[1] IBM Almaden Research Center, San Jose, California 95120-6099

[2] IBM Heidelberg Scientific Center, Institute for Supercomputing and Applied Mathematics, D-6900 Heidelberg, West Germany

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1991年 / 113卷 / 01期

关键词：

D O I：

10.1021/ja00001a046

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：317 / 328

页数：12

共 39 条

[31] Ruchardt C., 1985, ANGEW CHEM, V97, P531
[32] KINETICS AND THERMOCHEMISTRY OF THE TERT-C4H9 RADICAL - STUDY OF THE EQUILIBRIUM TERT-C4H9 + HBR REVERSIBLE I-C4H10 + BR
RUSSELL, JJ
SEETULA, JA
TIMONEN, RS
GUTMAN, D
NAVA, DF
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (10) : 3084 - 3091
[33] Schnabel W., 1981, POLYM DEGRADATION PR, V1st ed.
[34] CALCULATION OF THE FREQUENCIES AND INTENSITIES IN THE INFRARED-SPECTRA OF MATRIX-ISOLATED TERT-BUTYL RADICAL AND ISOBUTANE
SCHRADER, B
PACANSKY, J
PFEIFFER, U
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1984, 88 (18) : 4069 - 4073
[35] ABINITIO SELF-CONSISTENT FIELD CALCULATIONS ON THE STRUCTURE OF CUBANE, CUBENE, AND THE CUBYL RADICAL
SCHUBERT, W
YOSHIMINE, M
PACANSKY, J
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1981, 85 (10) : 1340 - 1342
[36] ON THE NECESSITY OF F BASIS FUNCTIONS FOR BENDING FREQUENCIES
SIMANDIRAS, ED
RICE, JE
LEE, TJ
AMOS, RD
HANDY, NC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (05) : 3187 - 3195
[37] THE UV SPECTRA OF PRIMARY, SECONDARY, AND TERTIARY ALKYL RADICALS
WENDT, HR
HUNZIKER, HE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (02) : 717 - 723
[38] THE ETHYL DICATION (CH3CH2(.2+)) - CLASSICAL (OPEN) OR NONCLASSICAL (BRIDGED)
WONG, MW
BAKER, J
NOBES, RH
RADOM, L
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (08) : 2245 - 2250
[39] YAMAGUCHI Y, 1986, J CHEM PHYS, V84, P2263

← 1 2 3 4 →