ASPECTS OF ELECTROPHILIC BROMINATION OF ALKENES IN SOLUTION - THEORETICAL CALCULATION OF ATOMIC CHARGES IN BROMONIUM IONS

被引：42

作者：

COSSI, M ^{[1
]}

PERSICO, M ^{[1
]}

TOMASI, J ^{[1
]}

机构：

[1] UNIV PISA,DIPARTIMENTO CHIM & CHIM IND,I-56126 PISA,ITALY

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1994年 / 116卷 / 12期

关键词：

D O I：

10.1021/ja00091a048

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The first results of a theoretical study of bromination reactions in solution are presented, with an illustration of the parameters used to describe the solvation effects in the framework of the polarizable continuum model (PCM). The distribution of the positive charge on the atoms of some bromonium ions is calculated, using Bader's procedure on the wave functions obtained in vacuo, in dichloroethane, and in methanol. These results provide new insights about the nature of bromonium ions and the reversibility of their formation reactions.

引用

页码：5373 / 5378

页数：6

共 44 条

[41] ELECTROPHILIC BROMINATION OF CARBON-CARBON DOUBLE-BONDS - STRUCTURE, SOLVENT AND MECHANISM [J].

RUASSE, MF .

ADVANCES IN PHYSICAL ORGANIC CHEMISTRY, 1993, 28 :207-291

[42] BROMONIUM IONS OR BETA-BROMOCARBOCATIONS IN OLEFIN BROMINATION - A KINETIC APPROACH TO PRODUCT SELECTIVITIES [J].

RUASSE, MF .

ACCOUNTS OF CHEMICAL RESEARCH, 1990, 23 (03) :87-93

[43] THE QUESTION OF REVERSIBLE FORMATION OF BROMONIUM IONS DURING THE COURSE OF ELECTROPHILIC BROMINATION OF OLEFINS .2. THE CRYSTAL AND MOLECULAR-STRUCTURE OF THE BROMONIUM ION OF ADAMANTYLIDENEADAMANTANE [J].

SLEBOCKATILK, H ;

BALL, RG ;

BROWN, RS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (15) :4504-4508

[44]

Wadt W.R.H., 1985, J CHEM PHYS, V82, P284

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