Experimental and density functional theory (DFT) studies on (E)-2-Acetyl-4-(4-nitrophenyldiazenyl) phenol

Journal of Molecular Structure

Volumn 985, Issue 2-3, 2011, Pages 292-298

  Yazici, Serap ^a   Albayrak, Çiǧdem ^b   Gümrükçüǒlu, Ismail ^a   Şenel, Ismet ^a   Büyükgüngör, Orhan ^a  

^a ONDOKUZ MAYIS UNIVERSITY   (Turkey)

^b SINOP UNIVERSITY   (Turkey)

Author keywords

Density functional theory (DFT); Diazenyl; Frontier molecular orbitals; Molecular Electrostatic potential (MEP); Nonlinear optical properties; X ray analysis

Indexed keywords

B3LYP DENSITY FUNCTIONAL; BASIS SETS; COMPUTATIONAL PROCESS; DIAZENYL; E CONFIGURATION; FRONTIER MOLECULAR ORBITALS; MOLECULAR CONFORMATION; MOLECULAR ELECTROSTATIC POTENTIALS; MOLECULAR ENERGIES; MONOCLINIC SPACE GROUPS; NON-LINEAR OPTICAL PROPERTIES; SINGLE CRYSTAL X-RAY DIFFRACTION ANALYSIS; TITLE COMPOUNDS; TORSION ANGLE; UV- AND;

ELECTROSTATICS; HYDROGEN BONDS; MOLECULAR INTERACTIONS; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULES; NONLINEAR ANALYSIS; NONLINEAR OPTICS; OPTICAL PROPERTIES; PHENOLS; SINGLE CRYSTALS; X RAY DIFFRACTION; X RAY DIFFRACTION ANALYSIS; X RAYS;

DENSITY FUNCTIONAL THEORY;

EID: 78650677921     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2010.11.009     Document Type: Article

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