USE OF CNDO/2 CALCULATIONS OF MOLECULAR CHARGE AND-OR SPIN DISTRIBUTIONS FOR CHEMICAL PREDICTIONS

被引:4
作者
BURDON, J [1 ]
PARSONS, IW [1 ]
机构
[1] UNIV BIRMINGHAM,DEPT CHEM,POB 363,BIRMINGHAM B15 2TT,ENGLAND
关键词
D O I
10.1016/0040-4020(76)80027-0
中图分类号
O62 [有机化学];
学科分类号
070303 ; 081704 ;
摘要
引用
收藏
页码:103 / 105
页数:3
相关论文
共 22 条
[1]   ROTATIONAL-ISOMERISM .13. ROTATIONAL-ISOMERISM IN FURFURALDEHYDE [J].
ABRAHAM, RJ ;
SIVERNS, TM .
TETRAHEDRON, 1972, 28 (11) :3015-&
[2]  
BARTON RE, 1970, J CHEM SOC B, P1692
[3]  
BUCCI D, 1972, CHEM PHYS LETT, V15, P396
[4]   CONSEQUENCES OF CATION RADICAL FLUORINATION THEORY .1. COMPARISON OF VARIOUS THEORETICAL SCENARIOS WITH EXPERIMENT FOR CARBOCYCLIC-AROMATICS, USING CNDO-2 AND INDO CALCULATIONS [J].
BURDON, J ;
PARSONS, IW .
TETRAHEDRON, 1975, 31 (19) :2401-2422
[5]   POLYFLUOROHETEROCYCLIC COMPOUNDS .23. MONOENES AND DIENES DERIVED BY FLUORINATION OF HEXAFLUOROBENZENE AND OF PERFLUORO-HETEROAROMATIC AND CHLOROFLUORO-HETEROAROMATIC COMPOUNDS - MECHANISM FOR FLUORINATION BY COBALT FLUORIDES [J].
CHAMBERS, RD ;
CLARK, DT ;
HOLMES, TF ;
MUSGRAVE, WK .
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 1, 1974, (01) :114-125
[6]  
GRUNWELL JR, 1973, TETRAHEDRON, V29, P1493
[7]   ELECTRON-STRUCTURE OF SULFIDE DERIVATIVES .4. THEORETICAL STUDY OF ELECTROCHEMICAL REDUCTION OF 1,2-DITHIOLYLIUM CATION [J].
GUIMON, C ;
GONBEAU, D ;
PFISTERG.G ;
BECHGAAR.K ;
PARKER, VD ;
PEDERSEN, CT .
TETRAHEDRON, 1973, 29 (22) :3695-3698
[8]   ELECTRON-STRUCTURE OF PHOSPHOL AND ARSOL [J].
HASE, HL ;
SCHWEIG, A ;
HAHN, H ;
RADOLFF, J .
TETRAHEDRON, 1973, 29 (02) :469-473
[9]   ELECTRON-STRUCTURE OF ARSENINE (ARSABENZENE) [J].
HASE, HL ;
SCHWEIG, A ;
HAHN, H ;
RADLOFF, J .
TETRAHEDRON, 1973, 29 (02) :475-478
[10]   MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .3. AB-INITIO STUDIES OF CHARGE DISTRIBUTION USING A MINIMAL SLATER-TYPE BASIS [J].
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (08) :2191-+