Substituent effects on geometric and electronic properties of iron tetraphenylporphyrin: A DFT investigation

Journal of Molecular Modeling

Volumn 18, Issue 6, 2012, Pages 2483-2491

  Wei, Lu ^a   She, Yuanbin ^a   Yu, Yanmin ^a   Yao, Xiaoqian ^b   Zhang, Suojiang ^b  

^a BEIJING UNIVERSITY OF TECHNOLOGY   (China)

^b INSTITUTE OF PROCESS ENGINEERING   (China)

Author keywords

DFT; Electronic properties; Geometric properties; Iron tetraphenylporphyrin; Substituent effect

Indexed keywords

CHLORIDE; IRON TETRAPHENYLPORPHYRIN; TETRAPHENYLPORPHYRIN DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CATALYSIS; CHEMICAL STRUCTURE; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSPORT; PRIORITY JOURNAL;

COMPUTER SIMULATION; ELECTROCHEMISTRY; METALLOPORPHYRINS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; THERMODYNAMICS;

EID: 84864664010     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1279-x     Document Type: Article

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