GRAPHICAL ESTIMATIVE OF DIAMAGNETIC ANISOTROPY IN SOME CONJUGATED SYSTEMS

被引：8

作者：

ESQUIVEL, DMS ^{[1
]}

DEGIAMBIAGI, MS ^{[1
]}

GIAMBIAGI, M ^{[1
]}

机构：

[1] UNIV FED FLUMINENSE,INST FIS,NITEROI,RJ,BRAZIL

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 64卷 / 01期

关键词：

D O I：

10.1016/0009-2614(79)87293-0

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：

A graphical method for obtaining the diamagnetic anisotropy of certain conjugated systems relative to that of benzene is proposed. The conjugation volume required is determined through the π charge density contour line of maximum conjugation. The agreement with experimental data or other theoretical treatments is satisfactory. In all cases considered, not more than one third and not less one fifth of each electron takes part in the conjugation. © 1979.

引用

收藏

页码：131 / 138

页数：8

相关论文

共 34 条

[1] CALCULATION OF CHEMICAL SHIFTS IN CONJUGATED MOLECULES .1. A CURRENT DENSITY APPROACH [J].

AMOS, AT ;

ROBERTS, HGF .

MOLECULAR PHYSICS, 1971, 20 (06) :1073-&

[2] KERR CONSTANTS, COTTON-MOUTON CONSTANTS, AND MAGNETIC ANISOTROPIES OF PYRIDAZINE, PYRIMIDINE, AND PYRAZINE [J].

BATTAGLIA, MR ;

RITCHIE, GLD .

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1977, (07) :897-900

[3] MAGNETIC ANISOTROPIES OF S-TRIAZINE AND 2,4,6-TRICHLORO-S-TRIAZINE [J].

BATTAGLIA, MR ;

RITCHIE, GLD .

MOLECULAR PHYSICS, 1976, 32 (05) :1481-1485

[4]

BATTAGLIA MR, 1977, J CHEM SOC F2, P209

[5] The structures of the Hydrides of boron IVB2NH7 and B3N3H6 - The structure of dimethylamine [J].

Bauer, SH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1938, 60 :524-530

[6] *CALCUL QUANTIQUE DE LANISOTROPIE DIAMAGNETIQUE DES MOLECULES ORGANIQUES .2. PRINCIPAUX GROUPES DHYDROCARBURES AROMATIQUES [J].

BERTHIER, G ;

MAYOT, M ;

PULLMAN, B .

JOURNAL DE PHYSIQUE ET LE RADIUM, 1951, 12 (07) :717-723

[7] MAGNETIC SUSCEPTIBILITY ANISOTROPY OF BENZENE, 1,3,5-TRIFLUOROBENZENE AND HEXAFLUOROBENZENE [J].

BOGAARD, MP ;

BUCKINGHAM, AD ;

CORFIELD, MG ;

WHITE, AH ;

DUNMUR, DA .

CHEMICAL PHYSICS LETTERS, 1972, 12 (04) :558-+

[8] DIAMAGNETIC ANISOTROPY OF ELECTRON GROUPS [J].

BOTHNERB.AA ;

POPLE, JA .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1965, 16 :43-+

[9] APPLICATION OF CNDO-2 METHOD WITH GAUGE INVARIANT ATOMIC ORBITALS BASIS TO STUDY OF MOLECULAR DIAMAGNETISM .1. COUPLED HARTREE-FOCK CALCULATIONS OF MAGNETIC-SUSCEPTIBILITIES AND ANISOTROPIES OF SOME FUNDAMENTAL MOLECULES [J].

BOUCEKKINE, A ;

GAYOSO, J .

JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1978, 75 (01) :16-30

[10]

Coppens, 1977, ADV QUANTUM CHEM, V10, P1, DOI DOI 10.1016/S0065-3276(08)60577-8

← 1 2 3 4 →