A theoretical study of the rotational isomerization of glyoxal and halogen derivatives

被引：19

作者：

Bulat, F ^{[1
]}

Toro-Labbé, A ^{[1
]}

机构：

[1] Pontificia Univ Catolica Chile, Fac Quim, Lab QTC, Dept Quim Fis, Santiago 22, Chile

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 354卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(02)00186-0

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：

A theoretical study of the rotational isomerization of glyoxal (OHC-CHO) and its fluorinated (OHC-CFO and OFC-CFO) and chlorinated (OHC-CClO) derivatives is presented. It is found that halogen substitution lowers the torsional energy barriers due to changes in local specific interactions, These interactions are treated through partition of the torsional potential and torsional forces into two contributions. through bond and through space. As a result we obtained that in most cases the torsional potential barrier is mainly determined by the through bond interactions. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：508 / 517

页数：10

共 31 条

[1]

[Anonymous], INTRO APPL QUANTUM C

[2] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[3] AN ABINITIO PREDICTION OF STRUCTURES AND VIBRATIONAL FREQUENCIES OF HIGH-ENERGY ROTAMERS OF GLYOXAL AND ACROLEIN [J].

BOCK, CW ;

PANCHENKO, YN ;

KRASNOSHCHIOKOV, SV .

CHEMICAL PHYSICS, 1988, 125 (01) :63-75

[4] AN ABINITIO VIBRATIONAL STUDY OF ROTATIONAL-ISOMERISM IN OXALYL FLUORIDE, O=CF-CF=O, AND ACRYLOYL FLUORIDE, O=CF-CH=CH2 [J].

BOCK, CW ;

PANCHENKO, YN ;

KRASNOSHCHIOKOV, SV .

CHEMICAL PHYSICS, 1990, 147 (01) :65-75

[5]

BOCK CW, 1991, J MOL STRUCT, V232, P239

[6] AN EXPERIMENTAL POTENTIAL-ENERGY SURFACE FOR INTERNAL-ROTATION IN GLYOXAL [J].

BUTZ, KW ;

KRAJNOVICH, DJ ;

PARMENTER, CS .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (03) :1557-1567

[7]

CARDENASGIRON GI, 1997, STRUCTURE DYNAMICS N, P97

[8] MICROWAVE-SPECTRA OF CIS-GLYOXAL-D1 AND CIS-GLYOXAL-D2 [J].

COLE, ARH ;

LI, YS ;

DURIG, JR .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1976, 61 (03) :346-349

[9] 4875 A BAND SYSTEM OF CIS GLYOXAL [J].

CURRIE, GN ;

RAMSAY, DA .

CANADIAN JOURNAL OF PHYSICS, 1971, 49 (03) :317-&

[10]

DEMARE GR, 1984, J MOL STRUC-THEOCHEM, V16, P127, DOI 10.1016/0166-1280(84)80047-0

← 1 2 3 4 →