NONEMPIRICAL MOLECULAR-ORBITAL CALCULATIONS ON ELECTRONIC-STRUCTURES, PREFERRED GEOMETRIES, AND RELATIVE STABILITIES OF SOME C2H6N+ ISOMERIC IONS

被引:27
作者
JORDAN, F [1 ]
机构
[1] RUTGERS STATE UNIV,DEPT CHEM,NEWARK,NJ 07102
关键词
D O I
10.1021/j100542a017
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
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页码:76 / 82
页数:7
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共 21 条
[1]   GAS-PHASE PROTON-TRANSFER - BREAKTHROUGH FOR SOLUTION CHEMISTRY [J].
ARNETT, EM .
ACCOUNTS OF CHEMICAL RESEARCH, 1973, 6 (12) :404-409
[2]  
AUE DH, 1975, J AM CHEM SOC, V97, P4138
[3]   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-+
[4]   INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].
HARIHARA.PC ;
POPLE, JA .
THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222
[5]   EFFECT OF D-FUNCTIONS ON MOLECULAR-ORBITAL ENERGIES FOR HYDROCARBONS [J].
HARIHARAN, PC ;
POPLE, JA .
CHEMICAL PHYSICS LETTERS, 1972, 16 (02) :217-+
[6]   MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .20. C3H7+ CATIONS WITH A POLARIZED BASIS SET [J].
HARIHARAN, PC ;
RADOM, L ;
POPLE, JA ;
SCHLEYER, PV .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (02) :599-601
[7]   THEORETICAL APPROACHES TO REARRANGEMENTS IN CARBOCATIONS .1. HALOETHYL SYSTEM [J].
HEHRE, WJ ;
HIBERTY, PC .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (09) :2665-2677
[8]  
HEHRE WJ, 236 IND U QUANT CHEM
[9]  
JORDAN F, 1967, THESIS U PENNSYLVANI
[10]   METHYLENIMMONIUM ION AND ROLE OF RESONANCE AND INDUCTIVE STABILIZATION IN CARBONIUM-IONS [J].
KOLLMAN, PA ;
TRAGER, WF ;
ROTHENBE.S ;
WILLIAMS, JE .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (02) :458-463