Theoretical Investigation of Some Synthesized 3-Arylamino-5-[2-(Substituted 1-imidazole) Ethyl 1]-1,2,4-Triazole Derivatives

Authors : Aybek Yiğit, Zeynep Şilan Turhan

Pages : 76-91

Doi:10.53433/yyufbed.1123076

View : 10 | Download : 7

Publication Date : 2023-04-30

Article Type : Research Article

Abstract :In this study, quantum chemical calculations were made and interpreted to obtain chemical, nonlinear optical properties and antibacterial activity parameters of eight 1,2,4-triazole derivatives. In addition, the most stable structure was found in the B3LYP/6-311++G(d,p) method by optimizing the density functional theory of eight compounds. Based on the results of optimized molecules, HOMO-LUMO energies and chemical parameters calculated from these energy values (I.ionization potential, A: electron affinity, ΔE energy gap, χ: electronegativity, σ: molecular softness, η: molecular hardness, ω: electrophilic index, ε: nucleophilic index, μ: chemical potential) values were determined.
Keywords : Antimikrobiyal, DFT, Doğrusal olmayan optik özellikler, İmidazol, Kimyasal parametreler, 1, 2, 4-triazole