ABINITIO CALCULATIONS ON 1,2,4,5-TETRAMETHYLENEBENZENE AT GEOMETRIES OPTIMIZED BY PI-CI CALCULATIONS - PREDICTION OF A SINGLET GROUND-STATE FOR A DISJOINT DIRADICAL

被引：49

作者：

DU, P

HROVAT, DA

BORDEN, WT

LAHTI, PM

ROSSI, AR

BERSON, JA

机构：

[1] UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195

[2] YALE UNIV,DEPT CHEM,NEW HAVEN,CT 06511

[3] UNIV CONNECTICUT,DEPT CHEM,STORRS,CT 06268

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1986年 / 108卷 / 17期

关键词：

D O I：

10.1021/ja00277a004

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：5072 / 5074

页数：3

共 10 条

[1]

Borden W. T., 1982, DIRADICALS, P1

[2] EFFECTS OF ELECTRON REPULSION IN CONJUGATED HYDROCARBON DIRADICALS [J].

BORDEN, WT ;

DAVIDSON, ER .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (14) :4587-4594

[3] RHF AND 2-CONFIGURATION SCF CALCULATIONS ARE INAPPROPRIATE FOR CONJUGATED DIRADICALS [J].

BORDEN, WT ;

DAVIDSON, ER ;

FELLER, D .

TETRAHEDRON, 1982, 38 (06) :737-739

[4]

DUNNING TH, 1977, METHODS ELECTRONIC S, V2

[5] AN APPROXIMATION TO FROZEN NATURAL ORBITALS THROUGH THE USE OF THE HARTREE-FOCK EXCHANGE POTENTIAL [J].

FELLER, D ;

DAVIDSON, ER .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (07) :3977-3979

[6]

FELLER D, 1983, ISRAEL J CHEM, V23, P105

[7] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].

HEHRE, WJ ;

STEWART, RF ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+

[8] ABINITIO STUDY OF META-BENZOQUINODIMETHANE [J].

KATO, S ;

MOROKUMA, K ;

FELLER, D ;

DAVIDSON, ER ;

BORDEN, WT .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (07) :1791-1795

[9] ABINITIO STUDY OF 1,2,4,5-TETRAMETHYLENEBENZENE - A DISJOINT NON-KEKULE MOLECULE WITH A POSSIBLE SINGLET GROUND-STATE [J].

LAHTI, PM ;

ROSSI, A ;

BERSON, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (14) :4362-4363

[10] ENERGIES OF NON-KEKULE MOLECULAR-STATES - CALCULATION BY A PREDICTIVELY USEFUL SEMIEMPIRICAL METHOD [J].

LAHTI, PM ;

ROSSI, AR ;

BERSON, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (08) :2273-2280

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