Crystal structure and DFT calculations of 5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)-1H-pyrazole-3-carboxylic acid
| Autor: | Hüseyin Ünver, Nazan Ocak İskeleli, Murat Çiftçi, Can Alaşalvar, Erden Banoglu, Mustafa Soylu, Mustafa Yildiz |
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| Přispěvatelé: | Ondokuz Mayıs Üniversitesi, Meslek Yüksekokulları, Teknik Bilimler Meslek Yüksekokulu, Elektronik ve Otomasyon Bölümü, Alaşalvar, Can |
| Rok vydání: | 2014 |
| Předmět: |
Models
Molecular HOMO LUMO Magnetic Resonance Spectroscopy Static Electricity Carboxylic Acids Molecular Conformation Crystal structure Pyrazole Triclinic crystal system Pyridazine and Pyrazole Core Crystallography X-Ray Vibration DFT Analytical Chemistry chemistry.chemical_compound Hardness Spectroscopy Fourier Transform Infrared Instrumentation Spectroscopy Pyridazine and pyrazole core Hydrogen bond Hydrogen Bonding Nuclear magnetic resonance spectroscopy Carbon-13 NMR Atomic and Molecular Physics and Optics Crystallography Molecular geometry chemistry Crystal Structure Proton NMR Quantum Theory Thermodynamics |
| Zdroj: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 132:555-562 |
| ISSN: | 1386-1425 |
| DOI: | 10.1016/j.saa.2014.05.014 |
| Popis: | SOYLU, SERKAN M/0000-0002-8440-1260; Unver, Huseyin/0000-0003-3968-4385; Banoglu, Erden/0000-0003-4737-1733; Alasalvar, Can/0000-0002-4983-962X WOS: 000340330800066 PubMed: 24892534 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, H-1 NMR and C-13 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)angstrom, alpha = 90.213(5)degrees, beta= 104.99(1)degrees, gamma = 111.072(5)degrees, V= 1481.3(2) angstrom(3) and D-x= 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. (C) 2014 Elsevier B.V. All rights reserved. |
| Databáze: | OpenAIRE |
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