Density functional theory (DFT) investigation of molecular structure and frontier molecular orbitals (FMOs) of P-N,N- dimethylaminobenzylidenemalononitrile (DBM)

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 79, Issue 5, 2011, Pages 1499-1504

  El Nahass, M M ^a   Kamel, M A ^a   El Deeb, A F ^a   Atta, A A ^a   Huthaily, S Y ^a  

^a Ain Shams University   (Egypt)

Author keywords

DBM; DFT; FMOs; Molecular structure

Indexed keywords

BASIS SETS; C-C BONDS; DBM; DFT; FMOS; FRONTIER MOLECULAR ORBITALS; HOMO-LUMO GAPS; MOLECULAR ROTORS; OPTIMIZED GEOMETRIES; SOLAR-CELL APPLICATIONS; ULTRAVIOLET IRRADIATIONS; UV IRRADIATION; VOLTAMMETRY MEASUREMENTS;

CHEMICAL BONDS; CYCLIC VOLTAMMETRY; IRRADIATION; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULAR STRUCTURE;

DENSITY FUNCTIONAL THEORY;

BENZYLIDENE DERIVATIVE; NITRILE; P N,N DIMETHYLAMINOBENZYLIDENEMALONONITRILE; P-N,N-DIMETHYLAMINOBENZYLIDENEMALONONITRILE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; THEORETICAL MODEL;

BENZYLIDENE COMPOUNDS; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; MODELS, MOLECULAR; MODELS, THEORETICAL; MOLECULAR STRUCTURE; NITRILES; QUANTUM THEORY;

EID: 79960254519     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.05.006     Document Type: Article

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