Synthesis, crystal structures and DFT studies of 1-[2-(5-methyl-2- benzoxazolinone-3-yl)acetyl]-3-phenyl-5-(3,4-dimethoxyphenyl)-4, 5-dihydro-1H-pyrazole and 1-[2-(5-chloro-2-benzoxazolinone-3-yl)acetyl]-3- phenyl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole

Journal of Molecular Structure

Volumn 1006, Issue 1-3, 2011, Pages 147-158

  Şahin, Zarife Sibel ^a   Salgin Gökşen, Umut ^b   Gökhan Kelekçi, Nesrin ^b   Işik, Şamil ^a  

^a ONDOKUZ MAYIS UNIVERSITY   (Turkey)

^b HACETTEPE UNIVERSITY   (Turkey)

Author keywords

2 Pyrazoline; Crystal structure; DFT calculations; Molecular electrostatic potential

Indexed keywords

2-PYRAZOLINE; B3LYP/6-31G; BASIS SETS; CRYSTAL AND MOLECULAR STRUCTURE; DENSITY-FUNCTIONAL METHODS; DFT CALCULATIONS; DFT STUDY; EXPERIMENTAL DATA; FRONTIER MOLECULAR ORBITALS; MOLECULAR ELECTROSTATIC POTENTIALS; MOLECULAR GEOMETRIES; SINGLE CRYSTAL X-RAY DIFFRACTION; TITLE COMPOUNDS;

DENSITY FUNCTIONAL THEORY; ELECTROSTATICS; MOLECULAR INTERACTIONS; MOLECULAR ORBITALS; MOLECULAR STRUCTURE; X RAY DIFFRACTION; X RAY DIFFRACTION ANALYSIS;

CRYSTAL STRUCTURE;

EID: 82755189345     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2011.08.061     Document Type: Article

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