Can semiempirical quantum mechanics be used to predict the spin state of transition metal complexes?: An application of de novo prediction

被引：26
作者：
Ball, DM
Buda, C
Gillespie, AM
White, DP
Cundari, TR [1 ]
机构：
[1] Univ Memphis, Dept Chem, Computat Res Mat Inst, Memphis, TN 38152 USA
[2] Univ N Carolina, Dept Chem, Wilmington, NC 28403 USA
来源：
INORGANIC CHEMISTRY | 2002年 / 41卷 / 01期
关键词：
D O I：
10.1021/ic0108437
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Spin states for technetium complexes are predicted using density functional theory (DFT; BP86/CSDZ* and ROHF/CSDZ*). The ability of semiempirical quantum mechanics (SEQM; extended Huckel, ZINDO/1, and PM3) to reproduce experimental and DFT-predicted spin states presented.
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页码：152 / +
页数：6
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