DFT/TDDFT investigation of the electronic structures and optoelectronic properties of phosphorescent iridium (III) complexes with non-conjugated cyclometalated carbene ligands

Molecular Physics

Volumn 109, Issue 13, 2011, Pages 1657-1675

  Xie, Zai Feng ^a   Bai, Fu Quan ^a   Wang, Jian ^a   Zhang, Hong Xing ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

carbene; electronic structures; spectroscopic properties; TDDFT calculations; trans effect

Indexed keywords

ABSORPTION PEAKS; BLUE EMISSION; CARBENE COMPLEXES; CARBENE LIGANDS; CARBENES; CHEMICAL COMPUTATION; DFT AND TDDFT; FUNCTIONALIZED; IRIDIUM COMPLEX; MOLAR EXTINCTION COEFFICIENT; OPTOELECTRONIC PROPERTIES; ORBITALS; PCM MODEL; RADIATIVE TRANSITION RATE; SPECTROSCOPIC PROPERTY; TDDFT CALCULATIONS; TRANS EFFECT; TRIFLUOROMETHYL;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; IRIDIUM; LIGANDS; ORGANIC POLYMERS; PYRIDINE; RATE CONSTANTS;

IRIDIUM COMPOUNDS;

EID: 79960987774     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2011.582848     Document Type: Article

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