An experimental and DFT computational study on 4-(3-(1H-imidazol-1-yl) propyl)-5-methyl-2H-1,2,4-triazol-3(4H)-one monohydrate

Molecular Physics

Volumn 108, Issue 2, 2010, Pages 127-139

  Tanak, Hasan ^a   Köysal, Yavuz ^a   Ünver, Yasemin ^b   Yavuz, Metin ^a   Işik, Şamil ^a   Sancak, Kemal ^b  

^a ONDOKUZ MAYIS UNIVERSITY   (Turkey)

^b KARADENIZ TECHNICAL UNIVERSITY   (Turkey)

Author keywords

Ab initio; Computational chemistry; Electronic structure; Quantum chemistry

Indexed keywords

AB INITIO; ATOMIC ORBITAL; B3LYP METHOD; B3LYP/6-31G; BASIS SETS; COMPUTATIONAL STUDIES; DENSITY-FUNCTIONAL METHODS; DFT CALCULATION; EXPERIMENTAL VALUES; FRONTIER MOLECULAR ORBITALS; IMIDAZOL; MOLECULAR ELECTROSTATIC POTENTIALS; MOLECULAR GEOMETRIES; NMR CHEMICAL SHIFTS; NON-LINEAR OPTICAL PROPERTIES; ONSAGER MODEL; SOLVENT MEDIA; TITLE COMPOUNDS; TOTAL ENERGY; TRICLINIC SPACE GROUP; VIBRATIONAL FREQUENCIES;

CHEMICAL BONDS; CHEMICAL SHIFT; CRYSTAL STRUCTURE; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GEOMETRY; MOLECULAR ORBITALS; NONLINEAR OPTICS; NUCLEAR MAGNETIC RESONANCE; OPTICAL PROPERTIES; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SULFUR COMPOUNDS; THERMODYNAMIC PROPERTIES; UREA;

COMPUTATIONAL CHEMISTRY;

EID: 77149137425     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970903535491     Document Type: Article

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