GEOMETRICAL STRUCTURE OF CH3CLX(MU-CL)2XCLCH3(X=AL,GA) - EXPERIMENTAL VERSUS ABINITIO CALCULATIONS

被引：6

作者：

MAINS, GJ

BOCK, CW

TRACHTMAN, M

MASTRYUKOV, VS

机构：

[1] UNIV MOSCOW,DEPT CHEM,MOSCOW 117234,USSR

[2] PHILADELPHIA COLL TEXT & SCI,DEPT CHEM,PHILADELPHIA,PA 19144

[3] AMER RES INST,UPPER DARBY,PA 19082

[4] UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1992年 / 274卷

关键词：

D O I：

10.1016/0022-2860(92)80163-C

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：

The GAUSSIAN90 set of programs is used to obtain geometry optimizations of CH3ClX(mu-Cl)2XClCH3 (X = Al, Ga), which exhibit cis/trans isomerization. The results are compared with experimental data.

引用

页码：277 / 287

页数：11

共 35 条

[1]

ALLEGRA G, 1963, MAKROMOLEKUL CHEM, V61, P69

[2] ABINITIO MOLECULAR-ORBITAL STUDY OF BORON, ALUMINUM, GALLIUM MU-HYDRIDO-BRIDGED HEXAHYDRIDES [J].

BOCK, CW ;

TRACHTMAN, M ;

MURPHY, C ;

MUSCHERT, B ;

MAINS, GJ .

JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (06) :2339-2344

[3] AN ABINITIO MOLECULAR-ORBITAL STUDY OF THE STRUCTURES, STABILITIES, AND SPECTRA OF B(BH4)3, AL(BH4)3, AND AL(ALH4)3 [J].

BOCK, CW ;

ROBERTS, C ;

OMALLEY, K ;

TRACHTMAN, M ;

MAINS, GJ .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (12) :4859-4864

[4] ABINITIO PREDICTION OF THE STRUCTURES AND STABILITIES OF THE HYPERALUMINUM MOLECULES - AL3O AND SQUARE-PLANAR AL4O [J].

BOLDYREV, AI ;

SCHLEYER, PV .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (24) :9045-9054

[5] PI-COMPLEXES OF ALKENES TO TRIVALENT ALUMINUM [J].

CHEY, J ;

CHOE, HS ;

CHOOK, YM ;

JENSEN, E ;

SEIDA, PR ;

FRANCL, MM .

ORGANOMETALLICS, 1990, 9 (09) :2430-2436

[6] CHLOROGALLANES (GACLH2, GACL2H, AND GACL3) AND THEIR DIMER ISOMERS [J].

DUKE, BJ ;

HAMILTON, TP ;

SCHAEFER, HF .

INORGANIC CHEMISTRY, 1991, 30 (22) :4225-4229

[7] PROPERTIES OF SMALL GROUP-IIIA HYDRIDES INCLUDING THE CYCLIC AND PENTACOORDINATE STRUCTURES OF TRIALANE (AL3H9) AND TRIGALLANE (GA3H9) - CAN DIALANE BE ISOLATED [J].

DUKE, BJ ;

LIANG, CX ;

SCHAEFER, HF .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (08) :2884-2890

[8]

DUKE BJ, 1991, J CHEM SOC CHEM COMM, P131

[9]

EGGFERS DF, 1978, SPECTROCHIM ACTA A, V34, P731

[10]

FRISCH MJ, 1990, GAUSSIAN90

← 1 2 3 4 →