Ab initio MO and DFT study of syn-sesquinorbornatrienyl dication and its isoelectronic boron analogue

被引：7

作者：

Antol, I ^{[1
]}

Glasovac, Z ^{[1
]}

Eckert-Maksic, M ^{[1
]}

机构：

[1] Rudjer Boskovic Inst, Div Organ Chem & Biochem, HR-10002 Zagreb, Croatia

来源：

NEW JOURNAL OF CHEMISTRY | 2004年 / 28卷 / 07期

关键词：

D O I：

10.1039/b403802a

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structure of dication 3, derived by replacement of the CH2 bridges in syn- sesquinorbornatriene ( 5) by the +CH groups and its isoelectronic boron analogue 4 were investigated using ab initio MP2/6-31G* and density functional B3LYP/6-31G* methods. Three energy minima were found in both species, all of them exhibiting strong bis-homoaromatic interaction of the electron deficient bridges with either central or peripheral double bond(s). The calculated C-13 and B-11 chemical shifts support this conclusion.

引用

页码：880 / 886

页数：7