Dergiler / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2018 / Cilt: 8 - Sayı: 2
2-N-Formilaminotiyofenol Bileşiğinin Spektroskopik Karakterizasyonu, Elektronik ve Çizgisel Olmayan Optik Özellikleri
- Sayfa
- 179–190
- DOI
- —
Özet
Bu çalışmada, 2-N-formilaminotiyofenol bileşiğinin teorik spektroskopik özellikleri incelenerek bazı
Abstract
In this study, the characterization 2-N-formylaminothiophenol has been carried out by quantumchemical method and vibrational spectral techniques. For this purpose, firstly studied compound has been optimizedusing B3LYP and HF method 6-311G++(d,p) the basic set). The values calculated IR frequencies using the samemethods and the basic set of 2-formylaminothiophenol were calculated using Gaussian 09W computer program ingas phase. The founded values are multiplied by appropriate adjustment factors. Theoretical infrared spectrumswere obtained according to HF and B3LYP methods. Ved4f program was used for theoretically identification ofcalculated IR data. Also, 13C-NMR and 1H-NMR chemical shift values according to the method GIAO by obtainedoptimized structure were calculated in DMSO solvent. Theoretically and experimentally obtained values accordingto exp=a+b. δ calc Eq. were plotted by the SigmaPlot program. In the theoretical part of the study, UV-vis values inethanol were theoretically calculated using Time Dependent-Density Functional Theory (TD-DFT). Additionally,the title compound was found bond angles, bond lengths, the dipole moments, mulliken charges, HOMO-LUMOenergy, total energy of the molecule, ionization potential, electron affinity, molecular softness, molecular hardnessand electronegativity. Finally, non-linear optical properties of the relevant compound; polarity calculations weremade in single point energy calculation, and the polarizability, hyperpolarizability values were calculated.