THEORETICAL-STUDY OF PSEUDOROTATION OF PENTACOORDINATED SILICON ANIONS - THE PROTOTYPICAL SIH5-

被引：37

作者：

GORDON, MS ^{[1
]}

WINDUS, TL ^{[1
]}

BURGGRAF, LW ^{[1
]}

DAVIS, LP ^{[1
]}

机构：

[1] USAF, OFF SCI RES, DIRECTORATE CHEM & ATMOSPHER SCI, WASHINGTON, DC 20332 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1990年 / 112卷 / 20期

关键词：

D O I：

10.1021/ja00176a014

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Ab initio and semiempirical calculations are used to analyze the minimum energy path for the pseudorotation of SiH5−. Both AMI and MP2/6-31 ++G(d,p) predict pseudorotation barriers of 2.4 kcal/mol. A decomposition of the projected vibrational frequencies along the path is used to assist in the interpretation of the process. © 1990, American Chemical Society. All rights reserved.

引用

页码：7167 / 7171

页数：5

共 44 条

[1] ABINITIO REACTION PATHS AND DIRECT DYNAMICS CALCULATIONS [J].

BALDRIDGE, KK ;

GORDON, MS ;

STECKLER, R ;

TRUHLAR, DG .

JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (13) :5107-5119

[2] CORRELATION OF RATES OF INTRAMOLECULAR TUNNELING PROCESSES, WITH APPLICATION TO SOME GROUP-V COMPOUNDS [J].

BERRY, RS .

JOURNAL OF CHEMICAL PHYSICS, 1960, 32 (03) :933-938

[3]

BIRGI HB, 1975, ANGEW CHEM INT EDIT, V14, P460

[4]

BOATZ JA, 1989, J PHYS CHEM-US, V93, P819

[5]

BURDETT JK, 1976, STRUCT BOND, V31, P67

[6]

BURGGRAF LW, 1989, TOP PHYS ORGANOMET C, V3, P75

[7] 5-COORDINATE SILICON - SYNTHESIS, DYNAMIC BEHAVIOR AND STRUCTURE OF A CYCLIC ANIONIC TRIFLUOROSILICATE FORMING PART OF A TRANSITION-METAL COMPLEX - CRYSTAL-STRUCTURE OF 18-CROWN-6 POTASSIUM [ETA-4-(1,4-DIPHENYLBUTADIENYLENE)-TRICARBONYLIRON]TRIFLUOROSILICATE [J].

CARRE, FH ;

CORRIU, RJP ;

GUERIN, C ;

HENNER, BJL ;

MAN, WWCWC .

JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1988, 347 (1-2) :C1-C4

[8] THEORETICAL-STUDY OF THE DECOMPOSITION OF 5-COORDINATE SILICON ANIONS [J].

DAVIS, LP ;

BURGGRAF, LW ;

GORDON, MS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (10) :3056-3062

[9] A THEORETICAL-STUDY OF FLUORINE ATOM AND FLUORIDE-ION ATTACK ON METHANE AND SILANE [J].

DAVIS, LP ;

BURGGRAF, LW ;

GORDON, MS ;

BALDRIDGE, KK .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (15) :4415-4419

[10] PATHWAYS FOR NUCLEOPHILIC-SUBSTITUTION AT SILICON - A MOLECULAR-ORBITAL APPROACH [J].

DEITERS, JA ;

HOLMES, RR .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (06) :1686-1692

← 1 2 3 4 5 →