Mechanism of the inner hydrogen atom transfer in free base porphyrazine: A direct ab initio dynamics study

Journal of Molecular Structure: THEOCHEM

Volumn 684, Issue 1-3, 2004, Pages 217-222

  Huang, Y Z ^a   Ma, S Y ^a  

^a BEIJING NORMAL UNIVERSITY   (China)

Author keywords

B3LYP; cis Porphyrazine; Inner hydrogen atom transfer (NH tautomerism); Isoelectronic; SS porphyrazine; Structure; trans Porphyrazine; TS porphyrazine

Indexed keywords

HYDROGEN; PORPHYRIN DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; ATOM; CHEMICAL REACTION; CHEMICAL STRUCTURE; ENERGY TRANSFER; MOLECULAR INTERACTION; MOLECULAR MECHANICS; PHASE TRANSITION; REACTION ANALYSIS; STRUCTURE ANALYSIS; THEORETICAL STUDY;

EID: 5444261431     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.06.044     Document Type: Article

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