Crystal structure and DFT calculations of 5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)-1 H-pyrazole-3-carboxylic acid

ALAŞALVAR C., SOYLU M. S., ÜNVER H., Ocak İskeleli N., Yildiz M., Ciftci M., ...Daha Fazla

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.132, ss.555-562, 2014 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 132
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1016/j.saa.2014.05.014
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.555-562
  • Anahtar Kelimeler: Pyridazine and pyrazole core, Crystal structure, DFT, HOMO, LUMO, DENSITY-FUNCTIONAL THEORY, BIOLOGICAL EVALUATION, ANTIPLATELET ACTIVITY, HARTREE-FOCK, MICRO-RAMAN, DERIVATIVES, INHIBITORS, PYRIDAZINES, HARDNESS, NMR
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

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.