Experimental and Quantum Chemical Calculations of 2-(3-Phenly-4,5-dihydro-1H-1,2,4-triazol-5-on-4-yl)-azomethine) Benzoic Acid Molecule

Yıl 2021, Sayı: 21, 649 - 659, 31.01.2021

Gül Kotan , Haydar Yüksek

https://doi.org/10.31590/ejosat.813597

Öz

2-(3-Phenyl-4,5-dihydro-1H-1,2,4-triazol-5-on-4-yl)-azomethine) benzoic acid molecule has been optimized using the 6-311G(d,p) basis set of DFT(B3LYP) and HF methods. Thus, the most stable geometrical conformer of the compound with different methods was obtained. 1H/ 13C-NMR chemical shifts, vibrational wavenumbers, thermodynamic parameters, molecular geometric optimizations (bond angles, bond lengths), HOMO-LUMO analyses, electronic properties, mulliken charges, dipole moment, total energy of the molecule were studied using Gaussian 09W software package. Gaussian results are drawn graphically with GaussView5.0 program. All quantum chemical computations were performed in the B3LYP functional of DFT method ve HF at the 6-311G(d,p) basis set. 1H/ 13C Nuclear magnetic Resonance spectral values were calculated in gas phase and in DMSO solvent according to GIAO method. Theoretical spectral values of the molecule were compared with experimental data obtained from the literature. In the Veda4f program, vibration types were determined and harmonic vibration frequencies were scaled with certain scale factors of different methods. In addition, thermodynamics properties (heat capacity CV0, entropy S0 and enthalpy H0), electronic properties (electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ELUMO-EHOMO energy gap (ΔEg) and ionization potential (I) were calculated. Also, the molecular surfaces such as the electron spin potential (ESP), molecular electrostatic potential (MEP), the total density, the electron density, the electrostatic potential of the molecule were visualized.

Anahtar Kelimeler

2, 4-Triazole, B3LYP, HOMO-LUMO, GIAO

2-(3-Fenil-4,5-dihidro-1H-1,2,4-triazol-5-on-4-il)-azometin benzoik asid Molekülünün Deneysel ve Kuantum Kimyasal Hesaplamaları

Öz

2-(3-Fenil-4,5-dihidro-1H-1,2,4-triazol-5-on-4-il)-azometin benzoik asit molekülü DFT (B3LYP) ve HF yöntemlerinin 6-311G (d, p) temel seti kullanılarak optimize edilmiştir. Böylece, farklı metotlarla bileşiğin en kararlı geometrik yapısı elde edilmiştir. Proton/ karbon NMR kimyasal kaymalar, titreşim dalga boyları, termodinamik parametreler, moleküler geometrik optimizasyonlar (bağ açıları, bağ uzunlukları), HOMO-LUMO analizleri, elektronik özellikler, mulliken yükleri, dipol momenti, molekülünün toplam enerjisi Gauss 09W paket yazılımı kullanılarak incelenmiştir. Gaussian sonuçları GaussView5.0 programı ile grafiksel olarak incelenmiştir. Tüm kuantum kimyasal hesaplamalar, 6-311G (d,p) temel setinde HF ve DFT yönteminin B3LYP fonksiyonu ile gerçekleştirildi. Proton/ Karbon-13 Nükleer manyetik Rezonans spektral değerleri, gaz fazında ve DMSO solventinde GIAO yöntemine göre hesaplanmıştır. Molekülün teorik spektral değerleri literatürden elde edilen deneysel verilerle karşılaştırılmıştır. Veda4f programında ayrı yöntemler kullanılarak belli skala faktörleri ile skala edilen harmonik titreşim frekansları hesaplanmıştır. Ayrıca termodinamik özellikler (ısı kapasitesi CV0, entropi S0 ve entalpi H0), elektronik özellikler (elektronegatiflik (χ), elektron ilgisi (A), küresel sertlik (η), yumuşaklık (σ), ELUMO-EHOMO enerji boşluğu (ΔEg) ve iyonlaşma potansiyeli (I) hesaplandı. Ayrıca, elektron spin potansiyeli (ESP), moleküler elektrostatik potansiyel (MEP), toplam yoğunluk, elektron yoğunluğu, molekülün elektrostatik potansiyeli gibi moleküler yüzeyler görselleştirildi.

Anahtar Kelimeler

1,2,4-Triazol, B3LYP, HOMO-LUMO, GIAO

Kaynakça

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