ABINITIO MO PREDICTIONS FOR THE GEOMETRIES AND ENERGIES OF THE SIGMA-STATES AND PI-STATES OF SOME CONJUGATED FREE-RADICALS

被引:37
作者
BAIRD, NC
TAYLOR, KF
机构
来源
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 1980年 / 58卷 / 07期
关键词
D O I
10.1139/v80-113
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
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页码:733 / 738
页数:6
相关论文
共 17 条
[1]   GEOMETRY PREDICTIONS FOR CONJUGATED FREE-RADICALS CONTAINING 3 PI- ELECTRONS USING ABINITIO MO THEORY [J].
BAIRD, NC ;
GUPTA, RR ;
TAYLOR, KF .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (16) :4531-4533
[2]   PI AND SIGMA STATES OF N-FORMAMIDO RADICAL - AB-INITIO MOLECULAR-ORBITAL STUDY [J].
BAIRD, NC ;
KATHPAL, HB .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (24) :7532-7535
[3]   ELECTRONIC SPLITTING BETWEEN 2B1 AND 2A1 STATES OF NH2 RADICAL [J].
BENDER, CF ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (10) :4798-&
[4]  
Benson S.W., 1976, THERMOCHEMICAL KINET, Vsecond
[5]   1,3-DIMETHYLTRIAZAALLYL RADICAL [J].
BERNARDI, F ;
GUERRA, M ;
LUNAZZI, L ;
PANCIERA, G ;
PLACUCCI, G .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (05) :1607-1608
[6]  
BROCKENSHIRE JL, 1972, J AM CHEM SOC, V94, P7040
[7]   ELECTRON-SPIN RESONANCE STUDY OF IMINYL AND TRIAZENYL RADICALS DERIVED FROM ORGANIC AZIDES [J].
COOPER, JW ;
ROBERTS, BP ;
WINTER, JN .
JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1977, (09) :320-321
[8]   METHYLENIMINE [J].
DEFREES, DJ ;
HEHRE, WJ .
JOURNAL OF PHYSICAL CHEMISTRY, 1978, 82 (04) :391-393
[9]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+
[10]  
FORRESTER AR, 1972, FREE RADICAL REACTIO, P151