Synthesis, structural and spectroscopic evaluations and nonlinear optical properties of 3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioic O-acid
| Autor: | Ömer Tamer, Yusuf Atalay, Necmi Dege, Davut Avcı, Mehmet Çadir, İlhan Özer İlhan |
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| Přispěvatelé: | Tamer, O, Dege, N, Avci, D, Atalay, Y, Ilhan, IO, Cadir, M, Sakarya Üniversitesi/Fen-Edebiyat Fakültesi/Fizik Bölümü, Tamer, Ömer, Avcı, Davut, Atalay, Yusuf, Ondokuz Mayıs Üniversitesi |
| Rok vydání: | 2014 |
| Předmět: |
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Molecular Magnetic Resonance Spectroscopy Stereochemistry Pyrazole NLO Crystallography X-Ray Analytical Chemistry Crystal chemistry.chemical_compound FT-IR and FT-NMR Synthesis NBO Spectroscopy Fourier Transform Infrared Molecule Molecular orbital Sulfhydryl Compounds Spectroscopy Instrumentation B3LYP and HSEh1PBE Chemistry Hydrogen bond Intermolecular force Hydrogen Bonding Atomic and Molecular Physics and Optics Crystallography Nonlinear Dynamics Pyrazoles Quantum Theory Natural bond orbital |
| Zdroj: | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 137 |
| ISSN: | 1873-3557 |
| Popis: | PubMed: 25306134 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, ? = ? = 90.0°, ? = 120.0° and Z = 18. The crystal packing is stabilized by OH?O and OH?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. © 2014 Elsevier B.V. All rights reserved. The authors thanks the Ondokuz Mayıs University Research Fund for financial support of the project. |
| Databáze: | OpenAIRE |
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