Prediction of robustly large molecular second-order nonlinear optical properties of terpyridine-substituted hexamolybdates: Structural modelling towards a rational entry to NLO materials

Journal of Molecular Graphics and Modelling

Volumn 28, Issue 8, 2010, Pages 735-745

  Janjua, Muhammad Ramzan Saeed Ashraf ^a   Guan, Wei ^a   Yan, Likai ^a   Su, Zhong Min ^a   Ali, Muhammad ^b   Bukhari, Iftikhar Hussain ^b  

^a NORTHEAST NORMAL UNIVERSITY   (China)

^b UNIVERSITY OF SARGODHA   (Pakistan)

Author keywords

Molybdenum; Organic inorganic hybrids; Polyoxometalates; Second order polarizability; TDDFT

Indexed keywords

DENSITY OF STATE; DIPOLE POLARIZABILITIES; DONOR-ACCEPTORS; ELECTRON ACCEPTOR; HEXAMOLYBDATES; MOLECULAR HYBRID; NLO MATERIALS; NLO PROPERTIES; OPTICAL NONLINEARITY; ORBITAL ANALYSIS; ORGANIC-INORGANIC HYBRID; ORGANIC-INORGANIC HYBRID COMPOUNDS; POLYOXOMETALATES; SECOND ORDER POLARIZABILITY; SECOND ORDERS; SECOND-ORDER NONLINEAR OPTICAL; SECOND-ORDER NONLINEAR OPTICAL PROPERTY; STRUCTURAL MODELLING; TERPYRIDINES; TIME-DEPENDENT DENSITY; TRIFLUOROMETHYL;

CHARGE TRANSFER; CYANIDES; DENSITY FUNCTIONAL THEORY; HYBRID SYSTEMS; ION EXCHANGE; LIGANDS; MOLYBDENUM; NONLINEAR OPTICS; OPTICAL MATERIALS; POLARIZATION;

OPTICAL PROPERTIES;

BROMINE; CHLORINE; CYANIDE; FLUORINE; HALOGEN; IODINE; MOLYBDIC ACID; PYRIDINE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CONTROLLED STUDY; DENSITY; DENSITY FUNCTIONAL THEORY; HYBRID; MATHEMATICAL ANALYSIS; POLARIZATION; PREDICTION; PRIORITY JOURNAL; TIME;

COMPUTER SIMULATION; LIGANDS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; MOLYBDENUM; OPTICS AND PHOTONICS; PYRIDINES; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 77952106720     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2010.01.011     Document Type: Article

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