DFT computation of the intrinsic barrier to CO geminate recombination with heme compounds

被引:101
作者
Harvey, JN [1 ]
机构
[1] Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England
关键词
D O I
10.1021/ja005543n
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
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页码:12401 / 12402
页数:2
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共 46 条
[11]   First-principles quantum chemical studies of porphyrins [J].
Ghosh, A .
ACCOUNTS OF CHEMICAL RESEARCH, 1998, 31 (04) :189-198
[12]   X-ray structure determination of a metastable state of carbonmonoxy myoglobin after photodissociation [J].
Hartmann, H ;
Zinser, S ;
Komninos, P ;
Schneider, RT ;
Nienhaus, GU ;
Parak, F .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1996, 93 (14) :7013-7016
[13]   Spin-forbidden dehydrogenation of methoxy cation: a statistical view [J].
Harvey, JN ;
Aschi, M .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, 1 (24) :5555-5563
[14]   The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces [J].
Harvey, JN ;
Aschi, M ;
Schwarz, H ;
Koch, W .
THEORETICAL CHEMISTRY ACCOUNTS, 1998, 99 (02) :95-99
[15]  
HARVEY JN, IN PRESS COMPUTATION
[16]   DYNAMICS OF NON-ADIABATIC ATOM TRANSFER IN BIOLOGICAL-SYSTEMS - CARBON-MONOXIDE BINDING TO HEMOGLOBIN [J].
JORTNER, J ;
ULSTRUP, J .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (14) :3744-3754
[17]   A steric mechanism for inhibition of CO binding to heme proteins [J].
Kachalova, GS ;
Popov, AN ;
Bartunik, HD .
SCIENCE, 1999, 284 (5413) :473-476
[18]   Aspects of protein reaction dynamics: Deviations from simple behavior [J].
Karplus, M .
JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (01) :11-27
[19]  
KOGA N, 1985, CHEM PHYS LETT, V119, P37
[20]   Low-lying spin states of iron(II) porphine [J].
Kozlowski, PM ;
Spiro, TG ;
Bérces, A ;
Zgierski, MZ .
JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (14) :2603-2608