TOPOLOGICAL DEPENDENCE OF FERROMAGNETIC COUPLING STRENGTH IN SOME PI-CONJUGATED RADICALS

被引：11

作者：

LI, SH

MA, J

JIANG, YS

机构：

[1] Department of Chemistry, Nanjing University, Nanjing

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 246卷 / 03期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1016/0009-2614(95)01109-M

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：

The Lanczos method has been employed to solve the semi-empirical valence bond model exactly for a series of organic di- and poly-radicals of benzenoid type of up to 18 pi electrons. The calculated energy gaps between the high-spin ground and first excited states have been applied to gain some insight into the topological dependence of the strength of ferromagnetic spin coupling in these molecules.

引用

页码：221 / 227

页数：7

共 40 条

[1] HIGH-SPIN CARBENES
ALEXANDER, SA
KLEIN, DJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (11) : 3401 - 3405
[2] PI-ELECTRON VALENCE BOND CALCULATIONS ON BENZENOID HYDROCARBONS VIA GRAPHICAL UNITARY-GROUP METHODS
ALEXANDER, SA
SCHMALZ, TG
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (23) : 6933 - 6937
[3] Borden W. T., 1982, DIRADICALS, P1
[4] EFFECTS OF ELECTRON REPULSION IN CONJUGATED HYDROCARBON DIRADICALS
BORDEN, WT
DAVIDSON, ER
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (14) : 4587 - 4594
[5] GRAPH THEORETICAL APPROACH TO THE TOPOLOGICAL SPIN HAMILTONIAN APPLIED TO CONJUGATED MOLECULES
CIOSLOWSKI, J
[J]. CHEMICAL PHYSICS LETTERS, 1987, 134 (06) : 507 - 511
[6] POTENTIAL SURFACE FOR 1,3-DIMETHYLENECYCLOBUTADIENE
DAVIDSON, ER
BORDEN, WT
SMITH, J
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (11) : 3299 - 3302
[7] DOHNERT D, 1980, J AM CHEM SOC, V102, P1789
[8] ABINITIO CALCULATIONS PREDICT A SINGLET GROUND-STATE FOR TETRAMETHYLENEETHANE
DU, P
BORDEN, WT
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (03) : 930 - 931
[9] PI,PI-BIRADICALOID HYDROCARBONS - ORTHO-XYLYLENE - PHOTOCHEMICAL PREPARATION FROM 1,4-DIHYDROPHTHALAZINE IN RIGID GLASS, ELECTRONIC SPECTROSCOPY, AND CALCULATIONS
FLYNN, CR
MICHL, J
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (10) : 3280 - 3288
[10] HAYDOCK R, 1980, SOLID STATE PHYS, V35, P216

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