AM1 PARAMETERS FOR TIN

被引：17

作者：

DEWAR, MJS

HEALY, EF

KUHN, DR

HOLDER, AJ

机构：

[1] ST EDWARDS UNIV,AUSTIN,TX 78704

[2] C GRAPH SOFTWARE,AUSTIN,TX 78763

[3] UNIV MISSOURI,DEPT CHEM,KANSAS CITY,MO 64110

来源：

ORGANOMETALLICS | 1991年 / 10卷 / 02期

关键词：

D O I：

10.1021/om00048a019

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The AM1 semiempirical method has been successfully extended to tin. AM1 heats of formation are slightly better than those obtained by using MNDO, but ionization potential and geometric results have been significantly improved. The AM1 results for organometallic species are especially promising. The correct prediction of the bent sandwich structure for stannocene is indicative of this.

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页码：431 / 435

页数：5

相关论文

共 31 条

[1] ON MOLECULAR STRUCTURE OF DICYCLOPENTADIENYLLEAD [J].

ALMENNINGEN, A ;

HAALAND, A ;

MOTZFELD.T .

JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1967, 7 (01) :97-+

[2] THE MOLECULAR-STRUCTURES OF 1,1'-DIMETHYLGERMANOCENE AND 1,1'-DIMETHYLSTANNOCENE, (C5H4ME)2GE, (C5H4ME)2SN DETERMINED BY GAS ELECTRON-DIFFRACTION - SELF-CONSISTENT FIELD MOLECULAR-ORBITAL CALCULATIONS ON GERMANOCENE, (C5H5)2GE [J].

ALMLOF, J ;

FERNHOLT, L ;

FAEGRI, K ;

HAALAND, A ;

SCHILLING, BER ;

SEIP, R ;

TAUGBOL, K .

ACTA CHEMICA SCANDINAVICA SERIES A-PHYSICAL AND INORGANIC CHEMISTRY, 1983, 37 (02) :131-140

[3] X-RAY CRYSTAL-STRUCTURES OF BIS(CYCLOPENTADIENYL)TIN AND BIS(PENTA-METHYLCYCLOPENTADIENYL)LEAD [J].

ATWOOD, JL ;

HUNTER, WE ;

COWLEY, AH ;

JONES, RA ;

STEWART, CA .

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1981, (17) :925-927

[4] ELECTRONIC-STRUCTURES OF BENT-SANDWICH COMPOUNDS OF THE MAIN-GROUP ELEMENTS - A MOLECULAR-ORBITAL AND UV-PHOTOELECTRON SPECTROSCOPIC STUDY OF BIS(CYCLOPENTADIENYL)TIN AND RELATED-COMPOUNDS [J].

BAXTER, SG ;

COWLEY, AH ;

LASCH, JG ;

LATTMAN, M ;

SHARUM, WP ;

STEWART, CA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (15) :4064-4069

[5] THEORETICAL-ANALYSIS OF BONDING IN MONOMERIC AND POLYMERIC C5H5M COMPOUNDS [J].

CANADELL, E ;

EISENSTEIN, O ;

RUBIO, J .

ORGANOMETALLICS, 1984, 3 (05) :759-764

[6] VARIANCE ALGORITHM FOR MINIMIZATION [J].

DAVIDON, WC .

COMPUTER JOURNAL, 1968, 10 (04) :406-&

[7]

Dewar M. J. S., 1989, J MOL STRUC-THEOCHEM, V187, P1

[8]

DEWAR MJS, 1989, HETEROCYCLES, V28, P1135

[9] AM1 STUDIES OF E2 REACTIONS .1. MECHANISM AND LEAVING GROUP EFFECTS [J].

DEWAR, MJS ;

YUAN, YC .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (06) :2088-2094

[10] AM1 CALCULATIONS FOR COMPOUNDS CONTAINING SILICON [J].

DEWAR, MJS ;

JIE, CX .

ORGANOMETALLICS, 1987, 6 (07) :1486-1490

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