Density functional theory study of the inner hydrogen atom transfer in metal-free porphyrins: Meso-substitutional effects

Journal of Molecular Graphics and Modelling

Volumn 26, Issue 1, 2007, Pages 319-326

  Zhang, Yuexing ^a   Yao, Ping ^a   Cai, Xue ^a   Xu, Hui ^a   Zhang, Xianxi ^b   Jiang, Jianzhuang ^a  

^a SHANDONG UNIVERSITY   (China)

^b LIAOCHENG UNIVERSITY   (China)

Author keywords

DFT; Electron donating substituents; Electron withdrawing substituents; Inner hydrogen transfer; Metal free porphyrins

Indexed keywords

ACIDITY; ATOMS; ELECTRONIC STRUCTURE; HYDROGEN; NITROGEN; PORPHYRINS; TRANSPORT PROPERTIES;

ELECTRON-DONATING SUBSTITUENTS; ELECTRON-WITHDRAWING SUBSTITUENTS; INNER HYDROGEN TRANSFER; METAL-FREE PORPHYRINS;

DENSITY FUNCTIONAL THEORY;

AMIDE; FLUORINE; HYDROGEN; METAL; NITROGEN; PORPHYRIN; PORPHYRIN DERIVATIVE; PYRROLE;

ABSORPTION SPECTROPHOTOMETRY; ARTICLE; CALCULATION; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; ELECTRON; INFRARED SPECTROSCOPY; ION TRANSPORT; PRIORITY JOURNAL; STRUCTURE ANALYSIS; VIBRATION;

ELECTRON TRANSPORT; HYDROGEN; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PORPHYRINS; SPECTROPHOTOMETRY, INFRARED; STEREOISOMERISM; THERMODYNAMICS;

EID: 34250876804     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2006.12.008     Document Type: Article

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