Calculated details of a mechanism for conversion of N-2 to NH3 at the FeMo cluster of nitrogenase

被引：73

作者：

Dance, I

机构：

[1] School of Chemistry, University of New South Wales, Sydney

来源：

CHEMICAL COMMUNICATIONS | 1997年 / 02期

关键词：

D O I：

10.1039/a607136h

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Density functional calculations mapping the geometry/energy hypersurface of the Fe7MoS9(S-cysteine) (homocitrate)(histidine) cluster in nitrogenase and its binding of N-2, H+, e(-) and N-H intermediates reveal mechanistic details for the formation of NH3.

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页码：165 / 166

页数：2

相关论文

共 24 条

[1] NITROGEN-FIXATION IN SOLUTION [J].

BAZHENOVA, TA ;

SHILOV, AE .

COORDINATION CHEMISTRY REVIEWS, 1995, 144 :69-145

[2] THE UNUSUAL METAL-CLUSTERS OF NITROGENASE - STRUCTURAL FEATURES REVEALED BY X-RAY ANOMALOUS DIFFRACTION STUDIES OF THE MOFE PROTEIN FROM CLOSTRIDIUM-PASTEURIANUM [J].

BOLIN, JT ;

RONCO, AE ;

MORGAN, TV ;

MORTENSON, LE ;

XUONG, NH .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1993, 90 (03) :1078-1082

[3] THE NITROGENASE FEMO-COFACTOR AND P-CLUSTER PAIR - 2.2-ANGSTROM RESOLUTION STRUCTURES [J].

CHAN, MK ;

KIM, JS ;

REES, DC .

SCIENCE, 1993, 260 (5109) :792-794

[4]

COUCOUVANIS D, 1996, IN PRESS J BIOL INOR

[5] N-2 CLEAVAGE BY 3-COORDINATE GROUP-6 COMPLEXES - W(III) COMPLEXES WOULD-BE BETTER THAN MO(III) COMPLEXES [J].

CUI, Q ;

MUSAEV, DG ;

SVENSSON, M ;

SIEBER, S ;

MOROKUMA, K .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (49) :12366-12367

[6] THE BINDING AND REDUCTION OF DINITROGEN AT AN FE4 FACE OF THE FEMO CLUSTER OF NITROGENASE [J].

DANCE, IG .

AUSTRALIAN JOURNAL OF CHEMISTRY, 1994, 47 (05) :979-990

[7]

DANCE IG, 1996, IN PRESS ACS S SER

[8] METAL DINITROGEN DELTA-BONDING AND PI-BONDING ROLES IN [FE(DMPE)(2)H(N(2)](+), [FE(DEPE)(2)(N(2))] AND TRANS-[V(DMPE)(2)(N(2))(2)[- (DMPE = ME(2)PCH(2)CH(2)PET(2)) [J].

DEETH, RJ ;

LANGFORD, SA .

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1995, (01) :1-4

[9] A COMPUTATIONAL STUDY OF METAL-DINITROGEN COORDINATION [J].

DEETH, RJ ;

FIELD, CN .

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1994, (13) :1943-1948

[10] HOW N2 MIGHT BE ACTIVATED BY THE FEMO-COFACTOR IN NITROGENASE [J].

DENG, HB ;

HOFFMANN, R .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1993, 32 (07) :1062-1065