期刊
JOURNAL OF INORGANIC BIOCHEMISTRY
卷 105, 期 1, 页码 84-91出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jinorgbio.2010.09.010
关键词
Iron aryl; Density functional theory; TPSSh; Spin state energetics; Ab initio
资金
- Research Council of Norway
- South African National Research Foundation
- University of the Free State
DFT calculations with a variety of exchange-correlation functionals including PW91 OLYP TPSSh B3LYP and B3LYP* have been carried out on the low-energy spin states of chloroiron(III) porphyrin and four aryliron(111) porphyrins viz Fe-III(P)Ph (S=1/2) Fe-III(P)C6F6 (S=5/2) Fe-III(P)(3 4 5 C6F3H2) (S=1/2) Fe-III(P)(2 4 6-C6F3H2) (S=5/2) where the expected spin states have been indicated within parentheses Qualitatively OLYP reproduces all the expected ground spin states B3LYP appears to have some difficulty yielding the observed sextet ground states B3LYP* TPSSh and PW91 all fall to reproduce the sextet ground states the latter two by rather large margins of energy As far as this study is concerned the overall performance of the functionals appears to be OLYP/OPBE>B3LYP>B3LYP*>> TPSSh>PW91/BLYP/BP86/TPSS (C) 2010 Elsevier Inc All rights reserved
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据