A NEW INDO-TYPE PROCEDURE FOR CONJUGATED NON-RIGID MOLECULES .1. GROUND-STATE CONFORMATIONS AND BARRIERS TO INTERNAL-ROTATION

被引：63

作者：

MOMICCHIOLI, F

BARALDI, I

BRUNI, MC

机构：

来源：

CHEMICAL PHYSICS | 1982年 / 70卷 / 1-2期

关键词：

D O I：

10.1016/0301-0104(82)85117-3

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：

引用

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页码：161 / 176

页数：16

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共 71 条

[1] AB-INITIO CALCULATIONS ON EQUILIBRIUM GEOMETRY AND ROTATION BARRIERS IN BIPHENYL
ALMLOE, J
[J]. CHEMICAL PHYSICS, 1974, 6 (01) : 135 - 139
[2] AB-INITIO SCF LCAO MO CALCULATIONS ON STYRENE
ALMLOF, JE
ISACSSON, PU
MJOBERG, PJ
RALOWSKI, WM
[J]. CHEMICAL PHYSICS LETTERS, 1974, 26 (02) : 215 - 217
[3] THERMODYNAMIC PROPERTIES OF GASEOUS 1,3-BUTADIENE AND THE NORMAL BUTENES ABOVE 25-DEGREES C - EQUILIBRIA IN THE SYSTEM 1,3-BUTADIENE, N-BUTENES, AND N-BUTANE
ASTON, JG
SZASZ, G
WOOLLEY, HW
BRICKWEDDE, FG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1946, 14 (02) : 67 - 79
[4] GROUND STATES OF SIGMA-BONDED MOLECULES .4. MINDO METHOD AND ITS APPLICATION TO HYDROCARBONS
BAIRD, NC
DEWAR, MJS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (03) : 1262 - &
[5] ELECTRONIC-STRUCTURE AND PHYSICOCHEMICAL PROPERTIES OF AZO-COMPOUNDS .19. CONCERNING CONFORMATION OF ISOLATED BENZYLIDENEANILINE
BALLY, T
HASELBACH, E
LANYIOVA, S
MARSCHNER, F
ROSSI, M
[J]. HELVETICA CHIMICA ACTA, 1976, 59 (02) : 486 - 498
[6] PHOTOCHEMICAL CIS-TRANS ISOMERIZATION OF S-TRANS-1,3-PENTADIENE - THEORETICAL-STUDY
BARALDI, I
BRUNI, MC
MOMICCHIOLI, F
LANGLET, J
MALRIEU, JP
[J]. CHEMICAL PHYSICS LETTERS, 1977, 51 (03) : 493 - 500
[7] STEREOISOMERISM AND SPECTROSCOPIC PROPERTIES OF ALPHA,OMEGA-DIPHENYLPOLYENES .2. THEORETICAL STUDY ON CONFORMATIONS, ELECTRONIC TRANSITIONS, AND BAND SHAPE OF BUTADIENE-DERIVATES, HEXATRIENE-DERIVATES, AND OCTATETRAENE-DERIVATIVES
BARALDI, I
BRUNI, MC
MOMICCHI.F
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1972, 68 : 1571 - &
[8] THE MOLECULAR STRUCTURE OF BIPHENYL AND SOME OF ITS DERIVATIVES
BASTIANSEN, O
[J]. ACTA CHEMICA SCANDINAVICA, 1949, 3 (04): : 408 - 414
[9] METHOD FOR CALCULATING CNDO-MO BONDING PARAMETERS .1.
BHATTACHARYYA, SP
CHOWDHURY, M
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1977, 81 (16) : 1598 - 1602
[10] GROUND-STATES OF MOLECULES .25. MINDO-3 - IMPROVED VERSION OF MINDO SEMIEMPIRICAL SCF-MO METHOD
BINGHAM, RC
DEWAR, MJS
LO, DH
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) : 1285 - 1293

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