THE ROLE OF CORRELATION IN CALCULATIONS ON 1,2-DIFLUOROETHYLENES - THE CIS-TRANS ENERGY DIFFERENCE

被引:25
作者
CREMER, D
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D O I
10.1016/0009-2614(81)80446-0
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 ;
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页码:481 / 485
页数:5
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共 29 条
[1]   STEREOCHEMICAL CONSEQUENCES OF ELECTRON DELOCALIZATION IN EXTENDED PI SYSTEMS - INTERPRETATION OF CIS EFFECT EXHIBITED BY 1,2-DISUBSTITUTED ETHYLENES AND RELATED PHENOMENA [J].
BINGHAM, RC .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (02) :535-540
[2]   RELATIVE STABILITY OF 1,2-DIFLUOROETHYLENES [J].
BINKLEY, JS ;
POPLE, JA .
CHEMICAL PHYSICS LETTERS, 1977, 45 (02) :197-200
[3]   GAS-PHASE ELECTRON-DIFFRACTION STUDY OF 6 FLUOROETHYLENES [J].
CARLOS, JL ;
KARL, RR ;
BAUER, SH .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1974, 70 :177-187
[4]  
CIZEK J, 1966, J CHEM PHYS, V45, P4256
[5]   VIBRATIONAL ASSIGNMENTS AND POTENTIAL CONSTANTS FOR CIS- AND TRANS-1,2-DIFLUORETHYLENES AND THEIR DEUTERATED MODIFICATIONS [J].
CRAIG, NC ;
OVEREND, J .
JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (03) :1127-&
[6]   THERMODYNAMICS OF CIS-TRANS ISOMERIZATIONS - 1-DIFLUOROETHYLENES [J].
CRAIG, NC ;
ENTEMANN, EA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1961, 83 (14) :3047-&
[7]   MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .21. ROTATIONAL POTENTIALS FOR GEMINAL METHYL-GROUPS [J].
CREMER, D ;
BINKLEY, JS ;
POPLE, JA ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (22) :6900-6903
[8]   THEORETICAL DETERMINATION OF MOLECULAR-STRUCTURE AND CONFORMATION .1. ROLE OF BASIS SET AND CORRELATION EFFECTS IN CALCULATIONS ON HYDROGEN-PEROXIDE [J].
CREMER, D .
JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (10) :4440-4445
[9]  
CREMER D, UNPUBLISHED
[10]   OVERLAP REPULSION AS AN IMPORTANT CONTRIBUTOR TO AROMATICITY [J].
EPIOTIS, ND ;
YATES, RL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (02) :461-469