Molecular structure of 4-benzoyl-3-ethylcarboxylate 1-(4-methoxyphenyl)-5- phenyl-1H-pyrazole: A combined experimental and theoretical study

Journal of Molecular Structure

Volumn 1013, Issue , 2012, Pages 67-74

  Inkaya, Ersin ^a   Diner, Muharrem ^a   Korkusuz, Elif ^b   Yildirim, Ismail ^b  

^a ONDOKUZ MAYIS UNIVERSITY   (Turkey)

^b ERCIYES UNIVERSITY   (Turkey)

Author keywords

AM1 semi empirical method; DFT HF calculations; IR and NMR spectroscopy; Molecular electrostatic potential (MEP); X ray structure determination

Indexed keywords

ATOMIC ORBITAL; B3LYP/6-31G; BASIS SETS; CONFORMATIONAL FLEXIBILITY; EXPERIMENTAL DATA; FRONTIER MOLECULAR ORBITALS; HARTREE-FOCK; IR AND NMR SPECTROSCOPY; MOLECULAR ELECTROSTATIC POTENTIAL (MEP); MOLECULAR ELECTROSTATIC POTENTIAL DISTRIBUTIONS; MOLECULAR ENERGIES; MOLECULAR GEOMETRIES; NMR CHEMICAL SHIFTS; SEMI-EMPIRICAL; SEMI-EMPIRICAL METHODS; SINGLE CRYSTAL X-RAY DIFFRACTION; THEORETICAL CALCULATIONS; THEORETICAL STUDY; TITLE COMPOUNDS; X-RAY STRUCTURE DETERMINATION;

CRYSTAL STRUCTURE; MOLECULAR INTERACTIONS; MOLECULAR ORBITALS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SYNTHESIS (CHEMICAL); X RAY DIFFRACTION;

MOLECULAR STRUCTURE;

EID: 84858314010     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.01.019     Document Type: Article

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