MOLECULAR-ORBITAL THEORY OF THE ELECTRONIC-STRUCTURE OF ORGANIC-MOLECULES .40. STRUCTURES AND ENERGIES OF C-1-C-3 CARBOCATIONS, INCLUDING EFFECTS OF ELECTRON CORRELATION

被引:461
作者
RAGHAVACHARI, K
WHITESIDE, RA
POPLE, JA
SCHLEYER, PV
机构
[1] CARNEGIE MELLON UNIV, DEPT CHEM, PITTSBURGH, PA 15213 USA
[2] UNIV ERLANGEN NURNBERG, INST ORGAN CHEM, D-8520 ERLANGEN, FED REP GER
关键词
D O I
10.1021/ja00409a004
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
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页码:5649 / 5657
页数:9
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[1]   AROMATIC-SUBSTITUTION IN THE GAS-PHASE - A COMPARATIVE-STUDY OF THE ALKYLATION OF BENZENE AND TOLUENE WITH C3H7+ IONS FROM THE PROTONATION OF CYCLOPROPANE AND PROPENE [J].
ATTINA, M ;
CACACE, F ;
GIACOMELLO, P .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (14) :4768-4772
[2]   HEATS OF FORMATION OF C3H5+ IONS - ALLYL, VINYL, AND CYCLOPROPYL CATIONS IN GAS-PHASE PROTON-TRANSFER REACTIONS [J].
AUE, DH ;
DAVIDSON, WR ;
BOWERS, MT .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (21) :6700-6702
[3]  
AUE DH, 1979, GAS PHASE ION CHEM, V2, P91
[4]   GAS-PHASE HEATS OF FORMATION OF C2H5+ AND C3H7+ [J].
BAER, T .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (07) :2482-2483
[5]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].
BINKLEY, JS ;
POPLE, JA ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947
[6]   MOLLER-PLESSET THEORY FOR ATOMIC GROUND-STATE ENERGIES [J].
BINKLEY, JS ;
POPLE, JA .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (02) :229-236
[7]   ENERGY BARRIERS FOR ISOMERIZATION OF GASEOUS C3H5+ IONS [J].
BOWEN, RD ;
WILLIAMS, DH ;
SCHWARZ, H ;
WESDEMIOTIS, C .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (16) :4681-4683
[8]   C3H5+ ISOMERS - EVIDENCE FOR THE EXISTENCE OF LONG-LIVED ALLYL AND 2-PROPENYL CATIONS IN THE GAS-PHASE [J].
BOWERS, MT ;
SHUYING, L ;
KEMPER, P ;
STRADLING, R ;
WEBB, H ;
AUE, DH ;
GILBERT, JR ;
JENNINGS, KR .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (14) :4830-4832
[9]   HEATS OF FORMATION OF PROTONATED CYCLOPROPANE, METHYLCYCLOPROPANE, AND ETHANE [J].
CHONG, SL ;
FRANKLIN, JL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (18) :6347-&
[10]   CH+ in interstellar space and in the laboratory. [J].
Douglas, AE ;
Herzberg, G .
ASTROPHYSICAL JOURNAL, 1941, 94 (02) :381-381