THEORETICAL-STUDIES OF THE INTERNAL-ROTATION OF THE METHYL-GROUP IN O-FLUOROTOLUENES, M-FLUOROTOLUENES, AND P-FLUOROTOLUENES AND THEIR CATIONS

被引：26

作者：

SONODA, Y ^{[1
]}

IWATA, S ^{[1
]}

机构：

[1] INST MOLEC SCI,OKAZAKI,AICHI 444,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 243卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(95)00828-R

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The potential energy curves of the methyl rotation of o-, m- and p-fluorotoluenes and their cations are evaluated with the ab initio molecular orbital calculation and compared with the experimental values. The correlation between the barrier height and the difference of the electron distribution in the F side and the other side of benzene ring is found.

引用

页码：176 / 182

页数：7

共 17 条

[1] QUANTUM THEORY OF STRUCTURE AND DYNAMICS [J].

ALLEN, LC .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1969, 20 :315-+

[2] ROTATIONAL ISOMERS AND INTERNAL-ROTATION OF THE CH3 GROUP IN S0, S1, AND ION OF ORTHO-CRESOL [J].

AOTA, T ;

EBATA, T ;

ITO, M .

JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (09) :3519-3522

[3] FTIR SPECTRUM AND ROTATION INTERNAL-ROTATION ANALYSIS OF THE C-TYPE 819 CM-1 BAND OF P-FLUOROTOLUENE [J].

GHOSH, PN .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1990, 142 (02) :295-309

[4] ROTATION-INTERNAL ROTATION SPECTRUM OF PARA-FLUOROTOLUENE [J].

GHOSH, PN .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1989, 138 (02) :505-520

[5] ELECTRONIC AND VIBRATIONAL-SPECTRA AND THERMODYNAMIC FUNCTIONS OF DI-HALOGENTOLUENES [J].

GOEL, RK .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1984, 40 (08) :723-732

[6] INTERNAL-ROTATION OF THE METHYL-GROUP IN O-FLUOROTOLUENE, M-FLUOROTOLUENE AND P-FLUOROTOLUENE AND THEIR IONS AS STUDIED BY SUPERSONIC JET SPECTROSCOPIES [J].

ITO, M ;

TAKAZAWA, K ;

FUJII, M .

JOURNAL OF MOLECULAR STRUCTURE, 1993, 292 :9-16

[7] The entropy of ethane and the third law of thermodynamics hindered rotation of methyl groups [J].

Kemp, JD ;

Pitzer, KS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1937, 59 :276-279

[8] ROTATIONAL ISOMERS OF ORTHO-CRESOL [J].

KUDCHADKER, SA ;

WILHOIT, RC ;

ZWOLINSKI, BJ .

JOURNAL OF PHYSICAL CHEMISTRY, 1978, 82 (02) :245-246

[9] UNDERSTANDING BARRIERS TO INTERNAL-ROTATION IN SUBSTITUTED TOLUENES AND THEIR CATIONS [J].

LU, KT ;

WEINHOLD, F ;

WEISSHAAR, JC .

JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (17) :6787-6805

[10] ROTATIONAL ISOMERS OF M-CRESOL AND INTERNAL-ROTATION OF THE CH3 GROUP IN S-0, S-1, AND THE ION [J].

MIZUNO, H ;

OKUYAMA, K ;

EBATA, T ;

ITO, M .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (22) :5589-5593

← 1 2 →