Theoretical investigation of electronic structures and excitation energies of hexaphyrin and its group 11 transition metal (III) complexes

Journal of Organometallic Chemistry

Volumn 694, Issue 18, 2009, Pages 3012-3018

  Zhu, Yu Lan ^a   Zhou, Shu Yu ^b,c   Kan, Yu He ^a   Su, Zhong Min ^c  

^a HUAIYIN NORMAL UNIVERSITY   (China)

^b YANBIAN UNIVERSITY   (China)

^c NORTHEAST NORMAL UNIVERSITY   (China)

Author keywords

Electronic spectra; Electronic structure; Hexaphyrin; Spin orbit coupling; Time dependent density functional theory

Indexed keywords

BONDING SITUATION; CHARGE TRANSFER TRANSITIONS; ELECTRON LOCALIZATION FUNCTION; ELECTRONIC SPECTRA; ELECTRONIC SPECTRUM; HEXAPHYRIN; LIGAND-TO-METAL CHARGE TRANSFERS; NATURAL BOND ORBITAL; RED SHIFT; SPIN-ORBIT COUPLING; SPIN-ORBIT COUPLINGS; THEORETICAL INVESTIGATIONS; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY; TOPOLOGICAL ANALYSIS;

CHARGE TRANSFER; CHEMICAL BONDS; COPPER COMPOUNDS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; EXCITATION ENERGY; ION EXCHANGE; LIGANDS; MASS TRANSFER; METAL COMPLEXES; ORBITS; SILVER; SPIN DYNAMICS; TRANSITION METALS;

DENSITY FUNCTIONAL THEORY;

EID: 67650733074     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2009.05.002     Document Type: Article

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