Methylene-iodonium ylide: An isomer of diiodomethane

被引：26

作者：

Glukhovtsev, MN ^{[1
]}

Bach, RD ^{[1
]}

机构：

[1] UNIV DELAWARE, DEPT CHEM & BIOCHEM, NEWARK, DE 19716 USA

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 269卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(97)00247-9

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：

Iso-diiodomethane, H2C-I-I, is a minimum at the B3LYP/6-31G(d) and MP2/6-31G(d) levels and is separated from the conventional isomer, diiodomethane, by a barrier of 134.6 kJ mol(-1) calculated using G2 theory. The G2 calculated heats of formation for diiodomethane and iso-diiodomethane are 136.1 and 317.8 kJ mol(-1), respectively. The enthalpy change of the H2C-I-I --> H2CI + 1(P-3) dissociation is only 19.4 kJ mol(-1). The charge distribution for H2C-I-I does not agree with the description of this species as a hypervalent structure with a positive charge on the carbon and a negative charge on the central iodine.

引用

页码：145 / 150

页数：6

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