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

Aybek Yiğit; Zeynep Şilan Turhan

doi:10.53433/yyufbed.1123076

TR EN

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

Öz

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.

Anahtar Kelimeler

Antimicrobial, Chemical Parameters, DFT, Imidazole, Nonlinear Optical Properties, 1,24-triazole

Kaynakça

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Ayrıntılar

Birincil Dil

İngilizce

Konular

Mühendislik

Bölüm

Araştırma Makalesi

Yazarlar

Aybek Yiğit ^*
0000-0001-8279-5908
Türkiye

Zeynep Şilan Turhan
0000-0002-3587-2576
Türkiye

Erken Görünüm Tarihi

29 Nisan 2023

Yayımlanma Tarihi

30 Nisan 2023

Gönderilme Tarihi

30 Mayıs 2022

Kabul Tarihi

12 Eylül 2022

Yayımlandığı Sayı

Yıl 2023 Cilt: 28 Sayı: 1

DOI

https://doi.org/10.53433/yyufbed.1123076

IZ

https://izlik.org/JA37JX53ET

APA

Yiğit, A., & Turhan, Z. Ş. (2023). Theoretical Investigation of Some Synthesized 3-Arylamino-5-[2-(Substituted 1-imidazole) Ethyl 1]-1,2,4-Triazole Derivatives. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 28(1), 76-91. https://doi.org/10.53433/yyufbed.1123076

AMA

1.Yiğit A, Turhan ZŞ. Theoretical Investigation of Some Synthesized 3-Arylamino-5-[2-(Substituted 1-imidazole) Ethyl 1]-1,2,4-Triazole Derivatives. YYUFBED. 2023;28(1):76-91. doi:10.53433/yyufbed.1123076

Chicago

Yiğit, Aybek, ve Zeynep Şilan Turhan. 2023. “Theoretical Investigation of Some Synthesized 3-Arylamino-5-[2-(Substituted 1-imidazole) Ethyl 1]-1,2,4-Triazole Derivatives”. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi 28 (1): 76-91. https://doi.org/10.53433/yyufbed.1123076.

EndNote

Yiğit A, Turhan ZŞ (01 Nisan 2023) Theoretical Investigation of Some Synthesized 3-Arylamino-5-[2-(Substituted 1-imidazole) Ethyl 1]-1,2,4-Triazole Derivatives. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi 28 1 76–91.

IEEE

[1]A. Yiğit ve Z. Ş. Turhan, “Theoretical Investigation of Some Synthesized 3-Arylamino-5-[2-(Substituted 1-imidazole) Ethyl 1]-1,2,4-Triazole Derivatives”, YYUFBED, c. 28, sy 1, ss. 76–91, Nis. 2023, doi: 10.53433/yyufbed.1123076.

ISNAD

Yiğit, Aybek - Turhan, Zeynep Şilan. “Theoretical Investigation of Some Synthesized 3-Arylamino-5-[2-(Substituted 1-imidazole) Ethyl 1]-1,2,4-Triazole Derivatives”. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi 28/1 (01 Nisan 2023): 76-91. https://doi.org/10.53433/yyufbed.1123076.

JAMA

1.Yiğit A, Turhan ZŞ. Theoretical Investigation of Some Synthesized 3-Arylamino-5-[2-(Substituted 1-imidazole) Ethyl 1]-1,2,4-Triazole Derivatives. YYUFBED. 2023;28:76–91.

MLA

Yiğit, Aybek, ve Zeynep Şilan Turhan. “Theoretical Investigation of Some Synthesized 3-Arylamino-5-[2-(Substituted 1-imidazole) Ethyl 1]-1,2,4-Triazole Derivatives”. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi, c. 28, sy 1, Nisan 2023, ss. 76-91, doi:10.53433/yyufbed.1123076.

Vancouver

1.Aybek Yiğit, Zeynep Şilan Turhan. Theoretical Investigation of Some Synthesized 3-Arylamino-5-[2-(Substituted 1-imidazole) Ethyl 1]-1,2,4-Triazole Derivatives. YYUFBED. 01 Nisan 2023;28(1):76-91. doi:10.53433/yyufbed.1123076

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

Bazı Sentezlenmiş 3-Arilamino-5-[2-(Sübstitüe Edilmiş 1-İmidazol) Etil 1]-1,2,4-Triazol Türevlerinin Teorik İncelenmesi

Öz

Anahtar Kelimeler

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

Öz

Anahtar Kelimeler

Kaynakça

Ayrıntılar

Birincil Dil

Konular

Bölüm

Yazarlar

Erken Görünüm Tarihi

Yayımlanma Tarihi

Gönderilme Tarihi

Kabul Tarihi

Yayımlandığı Sayı

DOI

IZ

Kaynak Göster

Cited By

Quantum Chemical Computations, Molecular Docking, and ADMET Predictions of Cynarin

In Silico and DFT Analysis of a vic-Dioxime Ligand Bearing a Hydrazone Moiety and Its Zinc(II) Complex