2-N-Formilaminotiyofenol Bileşiğinin Spektroskopik Karakterizasyonu, Elektronik ve Çizgisel Olmayan Optik Özellikleri

Onur AKYILDIRIM; Murat BEYTUR; Faruk KARDAŞ; Özlem Gürsoy KOL

Article Details

2-N-Formilaminotiyofenol Bileşiğinin Spektroskopik Karakterizasyonu, Elektronik ve Çizgisel Olmayan Optik Özellikleri

Authors:

Onur AKYILDIRIM | Murat BEYTUR | Faruk KARDAŞ | Özlem Gürsoy KOL

Publisher:

Igdir University

Main Topics:

Chemical engineering

Journal:

Journal of the Institute of Science and Technology 2018 Vol.8 Issue 2, pp.179-190

Document Type:

Article

Publication Date:

6/2018

Document Language:

Turkish

Document ID (Org No.):

2000465940

Frequency:

Quarterly

eISSN:

2536-4618

Abstract:

 


In this study, the characterization 2-N-formylaminothiophenol has been carried out by quantum

chemical method and vibrational spectral techniques. For this purpose, firstly studied compound has been optimized

using B3LYP and HF method 6-311G++(d,p) the basic set). The values calculated IR frequencies using the same

methods and the basic set of 2-formylaminothiophenol were calculated using Gaussian 09W computer program in

gas phase. The founded values are multiplied by appropriate adjustment factors. Theoretical infrared spectrums

were obtained according to HF and B3LYP methods. Ved4f program was used for theoretically identification of

calculated IR data. Also, 13C-NMR and 1H-NMR chemical shift values according to the method GIAO by obtained

optimized structure were calculated in DMSO solvent. Theoretically and experimentally obtained values according

to exp=a+b. δ calc Eq. were plotted by the SigmaPlot program. In the theoretical part of the study, UV-vis values in

ethanol 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-LUMO

energy, total energy of the molecule, ionization potential, electron affinity, molecular softness, molecular hardness

and electronegativity. Finally, non-linear optical properties of the relevant compound; polarity calculations were

made in single point energy calculation, and the polarizability, hyperpolarizability values were calculated.

.

Article Details

2-N-Formilaminotiyofenol Bileşiğinin Spektroskopik Karakterizasyonu, Elektronik ve Çizgisel Olmayan Optik Özellikleri

Authors: Onur AKYILDIRIM | Murat BEYTUR | Faruk KARDAŞ | Özlem Gürsoy KOL

Publisher: Igdir University

Main Topics: Chemical engineering

Journal: Journal of the Institute of Science and Technology 2018 Vol.8 Issue 2, pp.179-190

Document Type: Article

Publication Date: 6/2018

Document Language: Turkish

Document ID (Org No.): 2000465940

Frequency: Quarterly

eISSN: 2536-4618

Issues

Authors:

Onur AKYILDIRIM | Murat BEYTUR | Faruk KARDAŞ | Özlem Gürsoy KOL

Publisher:

Igdir University

Main Topics:

Chemical engineering

Journal:

Journal of the Institute of Science and Technology 2018 Vol.8 Issue 2, pp.179-190

Document Type:

Article

Publication Date:

6/2018

Document Language:

Turkish

Document ID (Org No.):

2000465940

Frequency:

Quarterly

eISSN:

2536-4618