Synthesis and Theoretical Analyses of Novel 5-mercapto-2-(5-methyl-furan-2-ylmethylidenamino)-1,3,4-thiadiazole Molecule

Year 2019, , 1023 - 1034, 01.06.2019

Gül Kotan , Hilal Medetalibetoğlu , Murat Beytur , Onur Akyıldırım , Haydar Yüksek

https://doi.org/10.21597/jist.542004

Cited By: 1

Abstract

In this study, the novel 5 Mercapto 2--(5 methyl furan 2 yl 1,3,4 thiadiazole molecule was synthesized from the reaction of 2 amino 5 mercapto 1,3,4 thiadiazole with 5 methyl furan 2 carbaldehyde. The 5 Mercapto 2--(5 methyl furan 2 yl 1,3,4 thiadiazole was optimized by using DFT( HF methods. The mulliken charges, HOMO LUMO energy, ELUMO EHOMO energy gap (ΔEg), dipole moments, electron affinity (A), ionization potential (I), chemical softness (σ), chemical hardness (η), electronegativity (χ), bond angles, total energy and bond lengths of the molecule were calculated by using 6 31G(d,p) basis set with DFT (B3LYP) and HF methods. Otherwise, the 1H NMR and 13C NMR isotropic shift values were calculated by using GIAO methods with GaussianG09W package program. The experimental/theoretical values were compared and the regression analysis were found. Defining IR values were used the veda4f program. The theoretical infrared spectrums are visualised.

Keywords

DFT, HF, GIAO, Thiadiazole, HOMO LUMO

Yeni 5-Merkapto-2-(5-metil-furan-2-il-metilidenamino)-1,3,4-tiyadiazol Molekülün Sentezi ve Teorik Analizi

Abstract

Bu çalışmada, yeni 5-Merkapto-2-(5-metil-furan-2-il-metilidenamino)-1,3,4-tiyadiazol molekülü 5-metil-furan-2-karbaldehid ile 2-amino-5-merkapto-1,3,4- tiyadiazolün reaksiyonundan sentezlenmiştir. 5-Merkapto-2-(5-metil-furan-2-il-metilidenamino)-1,3,4-tiyadiazol DFT(B3LYP)-HF metodları kullanılarak optimize edilmiştir. Molekülün mulliken yükleri, HOMO-LUMO enerjisi, ELUMO-EHOMO enerji farkı(ΔEg), dipol moment, elektron ilgisi (A), iyonizasyon potansiyeli (I), kimyasal yumuşaklık (σ), kimyasal sertlik (η), elektronegativite (χ), bağ açıları, toplam enerjisi ve bağ uzunlukları DFT(B3LYP)-HF metodları ile 6-31G(d,p) temel seti kullanılarak hesaplanmıştır. Ayrıca, 1H-NMR ve 13C-NMR isotropik kayma değerleri GaussianG09W programı ile GIAO metodları kullanılarak hesaplanmıştır. Deneysel ve hesaplanan teorik değerler karşılaştırılmış ve regrasyon analizi yapılmıştır. IR değerlerini belirlemek için veda4f programı kullanılmıştır. DFT-HF metodlarına göre elde edilen IR verileri uygun skala faktörleri ile çarpılmış ve teorik infrared spektrumları çizilmiştir.

Keywords

Tiyadiazol, HOMO-LUMO, DFT, HF, GIAO

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