Synthesis, structural and spectroscopic evaluations and nonlinear optical properties of 3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioic O-acid

Tamer O., Dege N., Avci D., Atalay Y., İLHAN I. Ö., ÇADIR M.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.137, ss.1387-1396, 2015 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 137
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1016/j.saa.2014.08.111
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1387-1396
  • Anahtar Kelimeler: Synthesis, FT-IR and FT-NMR, B3LYP and HSEh1PBE, NLO, NBO, CRYSTAL-STRUCTURE, MOLECULAR-STRUCTURE, DFT, PYRAZOLINES, DERIVATIVES, CHALCONES
  • Erciyes Üniversitesi Adresli: Evet

Özet

In this study, we report a combined experimental and theoretical study on 3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioic 0-acid (C18H18N2O3S) molecule. The compound crystallizes in the trigonal space group R-3 with a = b = 27.7151(12) angstrom, c = 12.4866(6) angstrom. alpha = beta = 90.0 degrees, gamma = 120.00 degrees and Z = 18. The crystal packing is stabilized by O-H center dot center dot center dot O and O-H center dot center dot center dot S intermolecular hydrogen bonds. These hydrogen bond interactions are also proved by NBO analysis. A detailed spectroscopic investigation is performed by the application of FT-IR and FT-NMR in addition to the theoretical approaches. Small energy gap between the frontier molecular orbitals is responsible for the nonlinear optical activity of the title molecule. (C) 2014 Elsevier B.V. All rights reserved.