ELECTRONIC-STRUCTURE OF THE MOFE3S4(SH)3/6-ION - A BROKEN-SYMMETRY METAL SULFUR CLUSTER

被引:31
作者
COOK, M [1 ]
KARPLUS, M [1 ]
机构
[1] HARVARD UNIV,DEPT CHEM,CAMBRIDGE,MA 02138
关键词
D O I
10.1063/1.449584
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
引用
收藏
页码:6344 / 6366
页数:23
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共 77 条
[1]   BIOLOGICAL-ACTIVITY OF SYNTHETIC MOLYBDENUM-IRON-SULFUR, IRON-SULFUR AND IRON-SELENIUM ANALOGS OF FERREDOXIN-TYPE CENTERS [J].
ADAMS, MWW ;
RAO, KK ;
HALL, DO ;
CHRISTOU, G ;
GARNER, CD .
BIOCHIMICA ET BIOPHYSICA ACTA, 1980, 589 (01) :1-9
[2]   ELECTRONIC-STRUCTURE CALCULATIONS ON ACTIVE-SITE MODELS FOR 4-FE, 4-S IRON SULFUR PROTEINS [J].
AIZMAN, A ;
CASE, DA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (12) :3269-3279
[3]   IRON EXAFS OF THE IRON MOLYBDENUM COFACTOR OF NITROGENASE [J].
ANTONIO, MR ;
TEO, BK ;
ORMEJOHNSON, WH ;
NELSON, MJ ;
GROH, SE ;
LINDAHL, PA ;
KAUZLARICH, SM ;
AVERILL, BA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (17) :4703-4705
[4]   DEMONSTRATION OF THE EXISTENCE OF SINGLE CUBANE-TYPE MOFE3S4 CLUSTERS WITH S=3/2 GROUND-STATES - PREPARATION, STRUCTURE, AND PROPERTIES [J].
ARMSTRONG, WH ;
MASCHARAK, PK ;
HOLM, RH .
INORGANIC CHEMISTRY, 1982, 21 (04) :1699-1701
[5]   SYNTHESIS AND STRUCTURE OF A NEW TYPE OF MO-FE-S DOUBLE-CUBANE CLUSTER AND EVIDENCE FOR FORMATION OF MAGNETICALLY UNCOUPLED S=3/2 MOFE3S4 SUB-CLUSTERS [J].
ARMSTRONG, WH ;
HOLM, RH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (20) :6246-6248
[6]   DOUBLY BRIDGED DOUBLE CUBANES CONTAINING MFE3S4 CLUSTERS (M=MO,W) - SYNTHESIS, STRUCTURE, AND CONVERSION TO SPIN-QUARTET SINGLE CLUSTERS IN SOLUTION [J].
ARMSTRONG, WH ;
MASCHARAK, PK ;
HOLM, RH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (16) :4373-4383
[7]  
AVERILL BA, 1983, STRUCT BOND, V53, P59
[8]   THEORETICAL STUDIES OF GROUND AND EXCITED-STATES OF A MODEL OF ACTIVE-SITE IN OXIDIZED AND REDUCED RUBREDOXIN [J].
BAIR, RA ;
GODDARD, WA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (18) :5669-5676
[9]   STABILITY OF HARTREE-FOCK SOLUTIONS AND SYMMETRY-BREAKING IN THE INDEPENDENT PARTICLE MODEL - ABINITIO CASE-STUDY OF THE LCA-MO-SCF SOLUTIONS FOR FINITE CHAINS OF HYDROGEN-ATOMS [J].
BENARD, M ;
PALDUS, J .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (12) :6546-6559
[10]   XALPHA MULTIPLE-SCATTERING CALCULATIONS ON COPPER PORPHINE [J].
CASE, DA ;
KARPLUS, M .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (19) :6182-6194