Accurate simulation of geometry, singlet-singlet and triplet-singlet excitation of cyclometalated iridium(III) complex

Journal of Molecular Modeling

Volumn 20, Issue 3, 2014, Pages

  Wang, Jian ^a   Bai, Fu Quan ^a   Xia, Bao Hui ^a   Zhang, Hong Xing ^a   Cui, Tian ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

Benchmark; Cyclometalated iridium complex; DFT; Excited state; Functionals

Indexed keywords

IRIDIUM COMPLEX; TRANSITION ELEMENT; 2 PHENYLPYRIDINE; 2-PHENYLPYRIDINE; IRIDIUM; ORGANOMETALLIC COMPOUND; PYRIDINE DERIVATIVE;

ABSORPTION; ARTICLE; DENSITY FUNCTIONAL THEORY; GEOMETRY; PREDICTION; PRIORITY JOURNAL; SIMULATION; SOLVENT EFFECT; THEORETICAL STUDY; VALIDITY; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; PHYSICAL CHEMISTRY; SPECTROPHOTOMETRY;

COMPUTER SIMULATION; IRIDIUM; MODELS, MOLECULAR; MOLECULAR STRUCTURE; ORGANOMETALLIC COMPOUNDS; PHYSICOCHEMICAL PHENOMENA; PYRIDINES; SPECTROPHOTOMETRY;

EID: 84894621270     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2108-9     Document Type: Article

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