Hydrogenation without a metal catalyst:: An ab initio study on the mechanism of the metal-free hydrogenase from Methanobacterium thermoautotrophicum

被引:29
作者
Teles, JH [1 ]
Brode, S
Berkessel, A
机构
[1] BASF AG, Ammoniaklab, D-67056 Ludwigshafen, Germany
[2] Univ Cologne, Inst Organ Chem, D-50939 Cologne, Germany
关键词
D O I
10.1021/ja972320x
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
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页码:1345 / 1346
页数:2
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共 25 条
[1]   ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].
AHLRICHS, R ;
BAR, M ;
HASER, M ;
HORN, H ;
KOLMEL, C .
CHEMICAL PHYSICS LETTERS, 1989, 162 (03) :165-169
[2]   NICKEL HYDROGENASES - IN SEARCH OF THE ACTIVE-SITE [J].
ALBRACHT, SPJ .
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS, 1994, 1188 (03) :167-204
[3]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[4]   ON THE MECHANISM OF CATALYSIS BY A METAL-FREE HYDROGENASE FROM METHANOGENIC ARCHAEA - ENZYMATIC TRANSFORMATION OF H-2 WITHOUT A METAL AND ITS ANALOGY TO THE CHEMISTRY OF ALKANES IN SUPERACIDIC SOLUTION [J].
BERKESSEL, A ;
THAUER, RK .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1995, 34 (20) :2247-2250
[5]  
Berkessel A., 1995, ANGEW CHEM, V107, P2418
[6]   Geometry-tunable Lewis acidity of amidinium cations and its relevance to redox reactions of the Thauer metal-free hydrogenase: A theoretical study [J].
Cioslowski, J ;
Boche, G .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1997, 36 (1-2) :107-109
[7]  
CIOSLOWSKI J, 1997, ANGEW CHEM, V109, P165
[8]   AUXILIARY BASIS-SETS TO APPROXIMATE COULOMB POTENTIALS [J].
EICHKORN, K ;
TREUTLER, O ;
OHM, H ;
HASER, M ;
AHLRICHS, R .
CHEMICAL PHYSICS LETTERS, 1995, 240 (04) :283-289
[9]   SEMIDIRECT MP2 GRADIENT EVALUATION ON WORKSTATION COMPUTERS - THE MPGRAD PROGRAM [J].
HAASE, F ;
AHLRICHS, R .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1993, 14 (08) :907-912
[10]  
HOGEVEEN H, 1968, RECL TRAV CHIM PAY-B, V87, P319