Spectroscopic and molecular modeling studies of N-(4-(3-methyl-3-phenylcyclobutyl)-3-phenylthiazole-2(3H)-ylidene)aniline by using experimental and density functional methods
| Autor: | Alaaddin Cukurovali, Fatih Şen, Öner Ekici, Muharrem Dinçer |
|---|---|
| Přispěvatelé: | OMÜ |
| Rok vydání: | 2015 |
| Předmět: |
Molecular model
Chemistry(all) 010405 organic chemistry Chemistry Non-linear optical effects General Chemistry 010402 general chemistry Cyclobutane 01 natural sciences 0104 chemical sciences lcsh:Chemistry Bond length Molecular geometry lcsh:QD1-999 Frontier molecular orbital analysis (FMO) Computational chemistry Molecule Physical chemistry Density functional theory Molecular orbital Density functional theory (DFT) Thiazole Mulliken population analysis Basis set |
| Zdroj: | Journal of Saudi Chemical Society, Vol 21, Iss 4, Pp 377-389 (2017) |
| ISSN: | 1319-6103 |
| DOI: | 10.1016/j.jscs.2015.05.004 |
| Popis: | SEN, Fatih/0000-0003-1593-8483 WOS: 000402472500001 In the present study, a combined experimental and computational study on molecular structure and spectroscopic characterization on the title compound has been reported. The crystal was synthesized and its molecular structure brought to light by X-ray single crystal structure determination. The spectroscopic properties of the compound were examined by FT-IR and NMR (H-1 and C-13) techniques. FT-IR spectra of the target compound in solid state were observed in the region 4000-400 cm(-1). The H-1 and C-13 NMR spectra were recorded in CDCl3 solution. The molecular geometries were those obtained from the X-ray structure determination optimized using the density functional theory (DFT/B3LYP) method with the 6-31G(d, p) and 6-31G+(d, p) basis set in ground state. From the optimized geometry of the molecule, geometric parameters (bond lengths, bond angles and torsion angles), vibrational assignments and chemical shifts of the title compound have been calculated theoretically and compared with those of experimental data. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs), Mulliken population analysis, Thermodynamic properties and non-linear optical (NLO) properties of the title molecule were investigated by theoretical calculations. (C) 2015 The Authors. Production and hosting by Elsevier B.V. on behalf of King Saud University. Firat University Scientific Research Coordination Center (FUBAP) [FF.12.12] We are grateful to Firat University Scientific Research Coordination Center (FUBAP Project No: FF.12.12) for financial support of this work. I wish to thank Prof. Dr. Orhan Buyukgungor for his help with the data collection and acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the STOE IPDS II diffractometer. |
| Databáze: | OpenAIRE |
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