title: Crystal structure and DFT calculations of 5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)-1H-pyrazole-3-carboxylic acid.
abstract: The title compound, 5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)-1H-pyrazole-3-carboxylic acid, has been characterized by using elemental analysis, MS, FT-IR, 1H NMR and 13C NMR spectroscopic, and crystallographic techniques. The title compound crystallizes in the triclinic space group P-1 with a=9.612(1), b=9.894(1), c=17.380(1)Å, α=90.213(5)°, β=104.99(1)°, γ=111.072(5)°, V=1481.3(2)Å3 and Dx=1.483 g cm(-3) respectively. The structure of the compound has also been examined by using quantum chemical methods. The molecular geometry and vibrational frequencies of monomeric and dimeric form of the title compound in the ground state have been calculated by using the B3LYP/6-31G(d,p) level of the theory. The calculated results show that the optimized geometry and the theoretical vibration frequencies of the dimeric form are good agreement with experimental data. In addition, HOMO-LUMO energy gap, molecular electrostatic potential map, thermodynamic properties of the title compound were performed at B3LYP/6-31G(d,p) level of theory.
authors.affiliation: Giresun University, Technical Science Vocational High School, Department of Electric and Energy, TR-28100 Giresun, Turkey. Electronic address: canalasalvar@hotmail.com.
authors.forename: Can
authors.initials: C
authors.lastname: Alaşalvar
authors.affiliation: Department of Physics, Giresun University, TR-28100 Giresun, Turkey.
authors.forename: Mustafa Serkan
authors.initials: MS
authors.lastname: Soylu
authors.affiliation: Department of Physics, Faculty of Science, Ankara University, TR-06100 Tandoğan, Ankara, Turkey.
authors.forename: Hüseyin
authors.initials: H
authors.lastname: Ünver
authors.affiliation: Department of Science Education, Ondokuz Mayıs University, TR-55200 Atakum, Samsun, Turkey.
authors.forename: Nazan
authors.initials: N
authors.lastname: Ocak İskeleli
authors.affiliation: Department of Chemistry, Faculty of Science and Arts, Çanakkale Onsekiz Mart University, TR-17100 Çanakkale, Turkey.
authors.forename: Mustafa
authors.initials: M
authors.lastname: Yildiz
authors.affiliation: Gazi University, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, TR-06100 Besevler, Ankara, Turkey.
authors.forename: Murat
authors.initials: M
authors.lastname: Çiftçi
authors.affiliation: Gazi University, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, TR-06100 Besevler, Ankara, Turkey.
authors.forename: Erden
authors.initials: E
authors.lastname: Banoğlu
mesh_terms: D002264:Carboxylic Acids / Q000138:chemical synthesis / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006244:Hardness; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D002264:Carboxylic Acids
keywords: Crystal structure; DFT; HOMO; LUMO; Pyridazine and pyrazole core