Molecular structure, spectroscopic and density functional studies on 2-{[(5-nitrothiophen-2-yl)methylidene]amino}phenol
| Autor: | Ayşen Alaman Ağar, Namık Özdemir, Levent Semiz, Hasan Tanak, Figen Koçak |
|---|---|
| Přispěvatelé: | Ondokuz Mayıs Üniversitesi |
| Rok vydání: | 2019 |
| Předmět: |
Vibrational spectroscopy
Schiff base Chemistry Hyperpolarizability 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Atomic and Molecular Physics and Optics Spectral line Electronic Optical and Magnetic Materials 010309 optics Dipole chemistry.chemical_compound Atomic orbital Polarizability Electronic properties 0103 physical sciences Density functional theory Molecule Physical chemistry Electrical and Electronic Engineering 0210 nano-technology Basis set |
| Zdroj: | Optik. 195:163144 |
| ISSN: | 0030-4026 |
| DOI: | 10.1016/j.ijleo.2019.163144 |
| Popis: | Ozdemir, Namik/0000-0003-3371-9874 WOS: 000494477600019 The characterization of 2-{[(5-nitrothiophen-2-yl)methylidene]amino}phenol Schiff base was performed by FTIR and UV-vis spectroscopic techniques. Theoretical computations of the molecular structure and frequencies of vibrations were conducted with the density functional method (B3LYP) and basis set of 6-311 + + G(d,p). TD-DFT computations were performed with functionals of CAM-B3LYP and B3LYP along with basis set of 6-311 + + G(d,p) for the maximum absorption wavelength determinationin UV-vis spectra for the aforementioned molecule. First hyperpolarizability, total dipole moment and polarizability values of the compound have been computed. Furthermore, frontier orbitals, molecular electrostatic potential and natural bond orbitals were investigated with DFT computations. |
| Databáze: | OpenAIRE |
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