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Journals / Afyon Kocatepe Üniversitesi Fen ve Mühendislik Bilimleri Dergisi / 2019 / Cilt: 19 - Sayı: 3

Some Experimental Measurements and Theoretical Studies of 3-Methyl4-[4-(dimethylamino)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5- one

3-Metil-4-[4-(dimetilamino)-benzilidenamino]-4,5-dihidro-1H-1,2,4- triazol-5-on’un Bazı Deneysel Ölçümleri ve Teorik Çalışmaları

Hilal MEDETALİBEYOĞLU
Haydar YÜKSEK
Pages
556–570
Publication Date
2022-10-12
DOI
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

In addition, the electronic and thermodynamic properties such as mulliken atomic charges electronegativity, electron affinity, ionization potential, molecular softness, molecular hardness, dipole moments, HOMO and LUMO energies, molecular electrostatic potential (MEP) and total energies of this compound are calculated by using the same method.

📌 3 Key Takeaways

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Objective & Hypothesis:In this method study, primarily 3-methyl-4-[4-(dimethylamino)-benzylideneamino]-4,5-dihydro-1H1,2,4-triazole-5-one compound is optimized by using DFT (B3LYP, B3PW91 and mPW1PW91) method and 6-311++ G (d,p) basis set.
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Key Findings & Data:Experimental and theoretical studies on geometric parameters (bond lengths, dihedral angles and bond angles), Non-linear optical properties (NLO), vibration frequencies, UV-vis, 1H- and 13C-NMR spectral values were carried out from the optimized structure. 1H- and 13CNMR chemical shifts were calculated by using Gaussian09W program in gas and solvent (CCl4/DMSO) phase starting from the structure optimized according to GIAO and CSGT methods.
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Conclusion & Impact:In addition, the electronic and thermodynamic properties such as mulliken atomic charges electronegativity, electron affinity, ionization potential, molecular softness, molecular hardness, dipole moments, HOMO and LUMO energies, molecular electrostatic potential (MEP) and total energies of this compound are calculated by using the same method.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Domain Parameters

Abstract

In this method study, primarily 3-methyl-4-[4-(dimethylamino)-benzylideneamino]-4,5-dihydro-1H1,2,4-triazole-5-one compound is optimized by using DFT (B3LYP, B3PW91 and mPW1PW91) method and 6-311++ G (d,p) basis set. Experimental and theoretical studies on geometric parameters (bond lengths, dihedral angles and bond angles), Non-linear optical properties (NLO), vibration frequencies, UV-vis, 1H- and 13C-NMR spectral values were carried out from the optimized structure. 1H- and 13CNMR chemical shifts were calculated by using Gaussian09W program in gas and solvent (CCl4/DMSO) phase starting from the structure optimized according to GIAO and CSGT methods. The vibration frequencies obtained from B3LYP, B3PW91 and mPW1PW91 methods were compared with experimental frequencies. In addition, the electronic and thermodynamic properties such as mulliken atomic charges electronegativity, electron affinity, ionization potential, molecular softness, molecular hardness, dipole moments, HOMO and LUMO energies, molecular electrostatic potential (MEP) and total energies of this compound are calculated by using the same method.

Özet

Bu metot çalışmasında, öncelikle 3-metil-4-[4-(dimetilamino)-benzilidenamino]-4,5-dihidro-1H-1,2,4-triazol-5-on bileşiği DFT (B3LYP, B3PW91 ve mPW1PW91) metodu ve 6-311++G(d,p) temel setikullanılarak optimize edilmiştir. Optimize edilen yapıdan geometrik parametreleri (bağ uzunlukları,dihedral açıları ve bağ açıları), doğrusal olmayan optik özellikleri (NLO), titreşim frekansları, UV-vis, 1Hve 13C-NMR spektral değerleri üzerine deneysel ve teorik çalışmalar yürütülmüştür. 1H- ve 13C-NMRkimyasal kayma değerleri, GIAO ve CSGT metotlarına göre optimize edilen yapı üzerinden başlanarakgaz ve çözücü (CCl4/DMSO) fazında Gaussian09W programı kullanılarak hesaplanmıştır. B3LYP, B3PW91ve mPW1PW91 yöntemlerinde elde edilen titreşim frekansları deneysel frekanslarla mukayeseedilmiştir. Ayrıca, bu bileşiğin mulliken atomik yükleri, elektronegatiflik, elektron ilgisi, iyonlaşmapotansiyeli, moleküler yumuşaklık, moleküler sertlik, dipol momentleri, HOMO ve LUMO enerjileri,moleküler elektrostatik potansiyeli (MEP) ve toplam enerjileri gibi elektronik ve termodinamik özellikleriaynı metot kullanılarak hesaplanmıştır.

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Cite This Article

MEDETALİBEYOĞLU, H., YÜKSEK, H. (2022). Some Experimental Measurements and Theoretical Studies of 3-Methyl4-[4-(dimethylamino)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5- one. Afyon Kocatepe Üniversitesi Fen ve Mühendislik Bilimleri Dergisi, Cilt: 19 - Sayı: 3, 556–570. https://ajindex.com/articles/429853

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