IS THE MOST STABLE GAS-PHASE ISOMER OF THE BENZENIUM CATION A FACE-PROTONATED PI-COMPLEX

被引：53

作者：

GLUKHOVTSEV, MN

PROSS, A

NICOLAIDES, A

RADOM, L

机构：

[1] UNIV SYDNEY,SCH CHEM,SYDNEY,NSW 2006,AUSTRALIA

[2] BEN GURION UNIV NEGEV,DEPT CHEM,BEER SHEVA,ISRAEL

[3] AUSTRALIAN NATL UNIV,RES SCH CHEM,CANBERRA,ACT 0200,AUSTRALIA

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1995年 / 22期

关键词：

D O I：

10.1039/C39950002347

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The recent suggestion, based on gas-phase experimental data, that the most stable isomer of protonated benzene has a face-protonated pi-complex structure is not supported by our detailed computations which indicate that the pi-complex is a second-order saddle point on the potential energy surface, lying 199 kJ mol(-1) higher in energy than the well-established C-2v sigma-protonated structure.

引用

页码：2347 / 2348

页数：2

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