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.
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页码：31 / 36
页数：6
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