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

被引：97

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

下载

页码：317 / 328

页数：12

共 50 条

[21] INFRARED-SPECTRA OF THE NORMAL-BUTYL AND NORMAL-PENTYL RADICALS
PACANSKY, J
GUTIERREZ, A
JOURNAL OF PHYSICAL CHEMISTRY, 1983, 87 (16): : 3074 - 3079
[22] NORMAL COORDINATE ANALYSIS OF INFRARED AND RAMAN-SPECTRA OF SYNDIOTACTIC POLY(METHYL METHACRYLATE)
DYBAL, J
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 1991, 56 (08) : 1653 - 1661
[23] INFRARED AND RAMAN-SPECTRA OF N-METHYL-N'-ALKYLUREAS
MIDO, Y
FUJITA, F
MATSUURA, H
MACHIDA, K
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1981, 37 (02) : 103 - 112
[24] INFRARED AND RAMAN-SPECTRA OF POLY(ALPHA-METHYL STYRENE)
NEPPEL, A
BUTLER, IS
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1984, 40 (11-1): : 1095 - 1100
[25] BETA AND GAMMA CRYSTAL FORMS OF METHYLAMMONIUM CHLORIDE - POLARIZED-LIGHT INFRARED-SPECTRA AND RAMAN-SPECTRA - INFRARED-SPECTRA OF MATRIX-ISOLATED METHYLAMMONIUM ION
CASTELLUCCI, E
JOURNAL OF MOLECULAR STRUCTURE, 1974, 23 (03) : 449 - 461
[26] RAMAN-SPECTRA AND INTERNAL-ROTATION OF ETHYL METHYL-ETHER
KITAGAWA, T
KUSAKI, K
MIYAZAWA, T
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1973, 46 (12) : 3685 - 3687
[27] INFRARED AND RAMAN-SPECTRA AND NORMAL COORDINATE ANALYSIS OF DISILYLCHLORIDE
BENALTABEF, A
ESCRIBANO, R
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1991, 47 (3-4): : 455 - 465
[28] INFRARED AND RAMAN-SPECTRA OF QUINOLINIC THIOANHYDRIDE AND N-METHYL-QUINOLINIMIDE
BIGOTTO, A
GALASSO, V
PAPPALARDO, GC
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1980, 36 (01) : 95 - 101
[29] RAMAN-SPECTRA OF GASES .11. METHYL TORSIONAL OVERTONES IN ETHYL HALIDES
DURIG, JR
BUCY, WE
CARREIRA, LA
WURREY, CJ
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (05): : 1754 - 1757
[30] THE SYNTHESIS OF DIETHYL DITELLURIDE AND THE RAMAN AND INFRARED-SPECTRA AND STRUCTURES OF DIETHYL DICHALCOGENIDES
HAMADA, K
MORISHITA, H
SYNTHESIS AND REACTIVITY IN INORGANIC AND METAL-ORGANIC CHEMISTRY, 1981, 11 (06): : 597 - 607

← 1 2 3 4 5 →