AM1 PARAMETERS FOR SULFUR

被引：210

作者：

DEWAR, MJS

YUAN, YC

机构：

[1] Department of Chemistry, The University of Texas at Austin, Austin

来源：

INORGANIC CHEMISTRY | 1990年 / 29卷 / 19期

关键词：

D O I：

10.1021/ic00344a045

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

AM1 has been parametrized for sulfur. Calculations are reported for a wide range of sulfur-containing molecules. The calculated heats of formation and other properties of organosulfur molecules are much superior to those from MNDO and superior overall to those from PM3. AM1 calculations for several reactions agree well with experimental values. The results for compounds of sulfur in its higher valence states are also satisfactory, except for SF4, where the error is probably due to the neglect of d AOs. © 1990, American Chemical Society. All rights reserved.

引用

页码：3881 / 3890

页数：10

共 52 条

[1] Allan C. J., 1972, Journal of Electron Spectroscopy and Related Phenomena, V1, P131, DOI 10.1016/0368-2048(72)80027-6
[2] PROTON AFFINITIES AND PHOTOELECTRON-SPECTRA OF 3-MEMBERED-RING HETEROCYCLES
AUE, DH
WEBB, HM
DAVIDSON, WR
VIDAL, M
BOWERS, MT
GOLDWHITE, H
VERTAL, LE
DOUGLAS, JE
KOLLMAN, PA
KENYON, GL
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (16) : 5151 - 5157
[3] Bernardi F., 1985, ORGANIC SULFUR CHEM
[4] PE SPECTRA OF SIGMA-BONDED MOLECULES .6. PHOTOELECTRON SPECTRUM AND STRUCTURE OF SULFUR IN GAS-PHASE AT 140 DEGREES C
BOSCHI, R
SCHMIDT, W
[J]. INORGANIC & NUCLEAR CHEMISTRY LETTERS, 1973, 9 (06): : 643 - 648
[5] CHABTRAANUPONG L, 1985, THEOCHEM, V26, P37
[6] PHOTOELECTRON AND ELECTRONIC ABSORPTION-SPECTRA OF SCL2, S2CL2, S2BR2 AND (CH3)2S2
COLTON, RJ
RABALAIS, JW
[J]. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1974, 3 (05) : 345 - 357
[7] VARIANCE ALGORITHM FOR MINIMIZATION
DAVIDON, WC
[J]. COMPUTER JOURNAL, 1968, 10 (04) : 406 - &
[8] Derrick P. J., 1971, International Journal of Mass Spectrometry and Ion Physics, V6, P177, DOI 10.1016/0020-7381(71)80002-5
[9] TESTING ABINITIO PROCEDURES - THE 6-31G-STAR MODEL
DEWAR, MJS
OCONNOR, BM
[J]. CHEMICAL PHYSICS LETTERS, 1987, 138 (2-3) : 141 - 145
[10] THE DEVELOPMENT AND USE OF QUANTUM MOLECULAR-MODELS .75. COMPARATIVE TESTS OF THEORETICAL PROCEDURES FOR STUDYING CHEMICAL-REACTIONS
DEWAR, MJS
STORCH, DM
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (13) : 3898 - 3902

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