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

[1] THE GEOMETRY OF SMALL RINGS .3. THE EFFECT OF SMALL-RING FUSION ON THE GEOMETRY OF BENZENE
ALLEN, FH
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1981, 37 (APR): : 900 - 906
[2] CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS
ALLINGER, NL
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (25) : 8127 - 8134
[3] [Anonymous], 1986, AB INITIO MOL ORBITA
[4] CYCLOPROPABENZENE - GEOMETRY, ELECTRONIC-STRUCTURE, STRAIN, REACTIVITY, AND THE QUESTION OF BOND FIXATION - A THEORETICAL-STUDY
APELOIG, Y
ARAD, D
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (12) : 3241 - 3247
[5] CYCLOPROPARENES
BILLUPS, WE
RODIN, WA
HALEY, MM
[J]. TETRAHEDRON, 1988, 44 (05) : 1305 - 1338
[6] BOESE R, 1988, ANGEW CHEM, V100, P293
[7] CALCULATIONS OF GEOMETRIES OF ORGANIC MOLECULES USING CNDO/2 MOLECULAR ORBITAL METHOD .2. STRUCTURAL PREDICTIONS FOR BENZOCYCLOALKENES, AND A THEORETICAL RATIONALIZATION OF THEIR PROTON-PROTON SPIN-SPIN COUPLING CONSTANTS
CHEUNG, CS
COOPER, MA
MANATT, SL
[J]. TETRAHEDRON, 1971, 27 (04) : 701 - &
[8] CALCULATIONS OF GEOMETRIES OF ORGANIC MOLECULES USING CNDO/2 METHOD .1. EMPIRICAL CORRELATIONS BETWEEN OBSERVED AND CALCULATED BOND LENGTHS IN SIMPLE ACYCLICS, STRAINED CYCLOALKENES AND SOME POLYCYCLIC MOLECULES
CHEUNG, CS
COOPER, MA
MANATT, SL
[J]. TETRAHEDRON, 1971, 27 (04) : 689 - &
[9] GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS
DEWAR, MJS
THIEL, W
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) : 4899 - 4907
[10] DEWAR MJS, 1978, J AM CHEM SOC, V100, P6266

← 1 2 3 →