Spectroscopic Characterization, Electronic and NonLinear Optical Properties of 2-N-Formylaminothiophenol Compound

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.

Keywords

• HF,B3LYP,GIAO,thiophenol,polarizability,hyperpolarizability

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

Abstract

Bu çalışmada, 2-N-formilaminotiyofenol bileşiğinin teorik spektroskopik özellikleri incelenerek bazı

deneysel verilerle mukayese edilmiştir. Bu amaçla, öncelikle çalışılan bileşik B3LYP, HF yöntemleri ve 6-311G++(d,p)

temel seti kullanılarak optimize edilmiştir. Elde edilen optimize yapı yardımıyla GIAO metoduna göre 1H-NMR ve

13C-NMR kimyasal kayma değerleri Gaussian G09W programı vasıtasıyla gaz fazında hesaplanmıştır. δ exp=a+b.

δ calc. eşitliğine göre teorik değerler ile deneysel veriler SigmaPlot programı kullanılarak grafiğe geçirilmiştir.

Elde edilen sonuçlara göre teorik verilerin deneysel verilerle uyumlu oldukları görülmüştür. Çalışmanın teorik

kısmında ayrıca, aynı metodlar ve temel set kullanılarak sentezlenen bileşiğin IR frekans değerleri hesaplanmış,

bulunan değerler belirli uyum faktörleri ile çarpılmıştır. Teorik infrared spektrumları HF ve B3LYP yöntemlerine

göre elde edilmiştir. UV-vis değerleri de etanollü ortamda teorik olarak hesaplanmıştır. İlaveten, molekülün bağ

uzunlukları, bağ açıları, Mulliken atomik yükleri, HOMO-LUMO enerjileri, dipol momentleri, toplam enerjileri,

iyonlaşma potansiyeli, elektron ilgisi, moleküler yumuşaklık, moleküler sertlik ve elektronegatifliği aynı metodlar

ve aynı set kullanılarak hesaplanmıştır. Son olarak, ilgili bileşiğin, çizgisel olmayan optik özellikleri; tek nokta

enerji hesabında polar hesapları yapılarak polarizebiliteleri, hiperpolarizebilite değerleri hesaplanmıştır.

Keywords

• B3LYP,GIAO,HF,tiyofenol polarizebilite,hiperpolarizebilite

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