title: Synthesis, structural and spectroscopic evaluations and nonlinear optical properties of 3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioic O-acid.
abstract: In this study, we report a combined experimental and theoretical study on 3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioic O-acid (C18H18N2O3S) molecule. The compound crystallizes in the trigonal space group R-3 with a=b=27.7151(12) Å, c=12.4866(6) Å, α=β=90.0°, γ=120.0° and Z=18. The crystal packing is stabilized by O-H⋯O and O-H⋯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.
authors.affiliation: Sakarya University, Arts and Sciences Faculty, Department of Physics, 54187 Sakarya, Turkey.
authors.forename: Ömer
authors.initials: Ö
authors.lastname: Tamer
authors.affiliation: Ondokuz Mayıs University, Arts and Sciences Faculty, Department of Physics, 55139 Samsun, Turkey.
authors.forename: Necmi
authors.initials: N
authors.lastname: Dege
authors.affiliation: Sakarya University, Arts and Sciences Faculty, Department of Physics, 54187 Sakarya, Turkey.
authors.forename: Davut
authors.initials: D
authors.lastname: Avcı
authors.affiliation: Sakarya University, Arts and Sciences Faculty, Department of Physics, 54187 Sakarya, Turkey. Electronic address: yatalay@sakarya.edu.tr.
authors.forename: Yusuf
authors.initials: Y
authors.lastname: Atalay
authors.affiliation: Department of Chemistry, Faculty of Science, Erciyes University, 38039 Kayseri, Turkey.
authors.forename: İlhan
authors.initials: İ
authors.lastname: Özer İlhan
authors.affiliation: Department of Chemistry, Faculty of Science, Erciyes University, 38039 Kayseri, Turkey.
authors.forename: Mehmet
authors.initials: M
authors.lastname: Çadır
mesh_terms: D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D017711:Nonlinear Dynamics; D011720:Pyrazoles / Q000138:chemical synthesis / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013438:Sulfhydryl Compounds / Q000138:chemical synthesis / Q000737:chemistry*
chemical_list: C000600192:3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioic O-acid; D011720:Pyrazoles; D013438:Sulfhydryl Compounds
keywords: B3LYP and HSEh1PBE; FT-IR and FT-NMR; NBO; NLO; Synthesis