THE SINGLET-TRIPLET GAP OF THE HALONITRENIUM IONS NHX+, NX2+ AND THE HALOCARBENES CHX, CX2 (X=F, CL, BR, I)

被引：58

作者：

GOBBI, A ^{[1
]}

FRENKING, G ^{[1
]}

机构：

[1] UNIV MARBURG,FACHBEREICH CHEM,HANS MEERWEIN STR,W-3550 MARBURG,GERMANY

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1993年 / 14期

关键词：

D O I：

10.1039/c39930001162

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Ab initio studies at the MP4/6-311G(2df)//MP2/6-31G(d) level of theory using effective core potentials for Br and I predict, that halonitrenium ions NX2+ and NHX+ (X = F, Cl, Br, I) have a (1A1) singlet ground state and a singlet-triplet gap between 57-12 for NX2+ and 8-4 kcal mol-1 (1 cal = 4.184 J) for NHX+; a comparison of experimental and theoretical results of the isoelectronic carbenes shows that the theoretical level is quite reliable.

引用

页码：1162 / 1164

页数：3

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