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

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2014年 / 16卷 / 35期

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.

引用

页码：18675 / 18679

页数：5

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