PROPELLA[3(4)] PRISMANE AND ITS CONGENERS - A MO-THEORETICAL STUDY

被引：4

作者：

GLEITER, R ^{[1
]}

PFEIFER, KH ^{[1
]}

KOCH, W ^{[1
]}

机构：

[1] TECH UNIV BERLIN,INST ORGAN CHEM,D-10623 BERLIN,GERMANY

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1995年 / 16卷 / 01期

关键词：

D O I：

10.1002/jcc.540160104

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The geometries of a fourfold bridged tricyclo[4.2.0.0(2,5)]octa-3,7-diene (1) and its photoproducts 2 and 3 were calculated by Hartree-Fock ab initio (3-21G and DZP basis) and semiempirical (MNDO, AM1, MINDO/3) methods. It was found that due to the smaller distance between the double bonds in 1 (2.65 Angstrom) as compared to the parent tricyclo[4.2.0.0(2,5)]octa-3,7-diene (4) (2.91 Angstrom), the sequence of the frontier orbitals is different. In the case of 1, the photochemical [2 + 2]cycloaddition is allowed, whereas in 4 it is forbidden. (C) 1995 by John Wiley and Sons, Inc.

引用

页码：31 / 36

页数：6

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