STRONG MILLS-NIXON EFFECT IN BIPHENYLENE

被引：28

作者：

ECKERTMAKSIC, M

HODOSCEK, M

KOVACEK, D

MAKSIC, ZB

POLJANEC, K

机构：

[1] BORIS KIDRIC INST CHEM, YU-61000 LJUBLJANA, YUGOSLAVIA

[2] UNIV ZAGREB, FAC NAT SCI & MATH, YU-41000 Zagreb, YUGOSLAVIA

[3] JOZEF STEFAN INST, YU-61111 LJUBLJANA, YUGOSLAVIA

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 171卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(90)80048-I

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Structural features of biphenylene are studied by semiempirical and ab initio SCF methods employing STO-3G, 3-21G and 6-31G basis sets. The latter gives results in very good agreement with the X-ray data. The distribution of bond distances reveals the presence of a strong Mills-Nixon effect which has been questioned many times in similar systems. The origin of the highly pronounced Mills-Nixon effect is analyzed. It is found that it arises due to concerted and synergistic action of σ- and Π-electrons which leads to Mills-Nixon type of bond fixation. © 1990.

引用

页码：49 / 52

页数：4

共 22 条

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