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Mechanism of the S1 excited state internal conversion in vitamin B12
被引：23
|作者：
Lodowski, Piotr
[1
]
Jaworska, Maria
[1
]
Andruniow, Tadeusz
[2
]
Garabato, Brady D.
[3
]
Kozlowski, Pawel M.
[3
]
机构：
[1] Silesian Univ, Inst Chem, Dept Theoret Chem, PL-40006 Katowice, Poland
[2] Wroclaw Univ Technol, Inst Phys & Theoret Chem, Dept Chem, PL-50370 Wroclaw, Poland
[3] Univ Louisville, Dept Chem, Louisville, KY 40292 USA
关键词：
PRIMARY PHOTOLYSIS MECHANISM;
AUXILIARY BASIS-SETS;
B-12;
COENZYMES;
GEMINATE RECOMBINATION;
ELECTRONIC-STRUCTURE;
METHYLCOBALAMIN;
ADENOSYLCOBALAMIN;
APPROXIMATION;
ABSORPTION;
DYNAMICS;
D O I：
10.1039/c4cp02465f
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：
To explain the photostability of vitamin B-12, internal conversion of the S-1 state was investigated using TD-DFT. The active coordinates for radiationless deactivation were determined to be elongated axial bonds, overcoming a 5.0 kcal mol(-1) energy barrier between the relaxed ligand-to-metal charge transfer (S-1), and the ground (S-0) states.
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收藏
页码：18675 / 18679
页数：5
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