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
Joint Authors
Sen, Fatih
Ekici, Oner
Dincer, Muharrem
Cukurovali, Ala al-Din
Source
Journal of Saudi Chemical Society
Issue
Vol. 21, Issue 4 (31 May. 2017), pp.377-389, 13 p.
Publisher
Publication Date
2017-05-31
Country of Publication
Saudi Arabia
No. of Pages
13
Main Subjects
Topics
Abstract EN
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 (1H and 13C) techniques.
FT-IR spectra of the target compound in solid state were observed in the region 4000–400 cm1.
The 1H and 13C 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.
American Psychological Association (APA)
Sen, Fatih& Ekici, Oner& Dincer, Muharrem& Cukurovali, Ala al-Din. 2017. 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. Journal of Saudi Chemical Society،Vol. 21, no. 4, pp.377-389.
https://search.emarefa.net/detail/BIM-776049
Modern Language Association (MLA)
Sen, Fatih…[et al.]. 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. Journal of Saudi Chemical Society Vol. 21, no. 4 (May. 2017), pp.377-389.
https://search.emarefa.net/detail/BIM-776049
American Medical Association (AMA)
Sen, Fatih& Ekici, Oner& Dincer, Muharrem& Cukurovali, Ala al-Din. 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. Journal of Saudi Chemical Society. 2017. Vol. 21, no. 4, pp.377-389.
https://search.emarefa.net/detail/BIM-776049
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 388-389
Record ID
BIM-776049