Synthesis, Solvatochromic Analysis and Theoretical Studies of 3-((1H-benzo[d][1,2,3]triazole-1-yl)methyl)-4- phenylethyl -1H-1,2,4-triazole-5(4H)-thione

Zuhal Karagöz; Umut İbrahim Oguz; Murat Genç

Makale detayları

Synthesis, Solvatochromic Analysis and Theoretical Studies of 3-((1H-benzo[d][1,2,3]triazole-1-yl)methyl)-4- phenylethyl -1H-1,2,4-triazole-5(4H)-thione

Yazarlar:

Zuhal Karagöz | Umut İbrahim Oguz | Murat Genç

Yayıncı:

Bitlis Eren University

Dergi:

Bitlis Eren Üniversitesi Fen Bilimleri Dergisi Vol.12 Issue 2, pp.568-577

Belge Tipi:

Makale

Yayın Tarihi:

6/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001292745

pISSN:

2147-3129

Anahtar kelimeler:

Özet:

 The novel 2-2-1H-benzod1,2,3triazole-1-ylacetyl-N- phenylethyl hydrazinecarbothioamide 1 was synthesized by reaction of 2-1H-benzod1,2,3triazole-1-ylacetohydrazide and 2-phenylethylisothiocyanate. The condensation of compound 1 in presence of sodium hydroxide gave 3-1H-benzod1,2,3triazole-1-ylmethyl-4- phenylethyl -1H-1,2,4-triazole-54H-thione BPT. Theoretical calculations of BPT have been studied. The 6-311G d,p basis set was used for the DFT computations. The calculated spectra matched up with what was observed; hence the findings were confirmed. The same theoretical calculation procedure was used to examine BPTs LUMO, HOMO, and other associated energy values. To find out whether solute-solvent interactions were peculiar to BPT, the CatalánKamletTaft solvent parameter was used. BPT also plays an important role in antibacterial action, as shown by docking studies.

 The novel 2-2-1H-benzod1,2,3triazole-1-ylacetyl-N- phenylethyl hydrazinecarbothioamide 1 was synthesized by reaction of 2-1H-benzod1,2,3triazole-1-ylacetohydrazide and 2-phenylethylisothiocyanate. The condensation of compound 1 in presence of sodium hydroxide gave 3-1H-benzod1,2,3triazole-1-ylmethyl-4- phenylethyl -1H-1,2,4-triazole-54H-thione BPT. Theoretical calculations of BPT have been studied. The 6-311G d,p basis set was used for the DFT computations. The calculated spectra matched up with what was observed; hence the findings were confirmed. The same theoretical calculation procedure was used to examine BPTs LUMO, HOMO, and other associated energy values. To find out whether solute-solvent interactions were peculiar to BPT, the CatalánKamletTaft solvent parameter was used. BPT also plays an important role in antibacterial action, as shown by docking studies.

 The novel 2-2-1H-benzod1,2,3triazole-1-ylacetyl-N- phenylethyl hydrazinecarbothioamide 1 was synthesized by reaction of 2-1H-benzod1,2,3triazole-1-ylacetohydrazide and 2-phenylethylisothiocyanate. The condensation of compound 1 in presence of sodium hydroxide gave 3-1H-benzod1,2,3triazole-1-ylmethyl-4- phenylethyl -1H-1,2,4-triazole-54H-thione BPT. Theoretical calculations of BPT have been studied. The 6-311G d,p basis set was used for the DFT computations. The calculated spectra matched up with what was observed; hence the findings were confirmed. The same theoretical calculation procedure was used to examine BPTs LUMO, HOMO, and other associated energy values. To find out whether solute-solvent interactions were peculiar to BPT, the CatalánKamletTaft solvent parameter was used. BPT also plays an important role in antibacterial action, as shown by docking studies.

 The novel 2-2-1H-benzod1,2,3triazole-1-ylacetyl-N- phenylethyl hydrazinecarbothioamide 1 was synthesized by reaction of 2-1H-benzod1,2,3triazole-1-ylacetohydrazide and 2-phenylethylisothiocyanate. The condensation of compound 1 in presence of sodium hydroxide gave 3-1H-benzod1,2,3triazole-1-ylmethyl-4- phenylethyl -1H-1,2,4-triazole-54H-thione BPT. Theoretical calculations of BPT have been studied. The 6-311G d,p basis set was used for the DFT computations. The calculated spectra matched up with what was observed; hence the findings were confirmed. The same theoretical calculation procedure was used to examine BPTs LUMO, HOMO, and other associated energy values. To find out whether solute-solvent interactions were peculiar to BPT, the CatalánKamletTaft solvent parameter was used. BPT also plays an important role in antibacterial action, as shown by docking studies.

Makale detayları

Synthesis, Solvatochromic Analysis and Theoretical Studies of 3-((1H-benzo[d][1,2,3]triazole-1-yl)methyl)-4- phenylethyl -1H-1,2,4-triazole-5(4H)-thione

Yazarlar:

Zuhal Karagöz | Umut İbrahim Oguz | Murat Genç

Yayıncı:

Bitlis Eren University

Dergi:

Bitlis Eren Üniversitesi Fen Bilimleri Dergisi Vol.12 Issue 2, pp.568-577

Belge Tipi:

Makale

Yayın Tarihi:

6/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001292745

pISSN:

2147-3129

Benzotriazole

DFT

Microwave irradiation

Docking

Sayı

Makale detayları

Synthesis, Solvatochromic Analysis and Theoretical Studies of 3-((1H-benzo[d][1,2,3]triazole-1-yl)methyl)-4- phenylethyl -1H-1,2,4-triazole-5(4H)-thione

Yazarlar: Zuhal Karagöz | Umut İbrahim Oguz | Murat Genç

Yayıncı: Bitlis Eren University

Dergi: Bitlis Eren Üniversitesi Fen Bilimleri Dergisi Vol.12 Issue 2, pp.568-577

Belge Tipi: Makale

Yayın Tarihi: 6/2023

Belge Dili: İngilizce

Document ID (Org No.): 2001292745

pISSN: 2147-3129

Benzotriazole

DFT

Microwave irradiation

Docking

Sayı

Yazarlar:

Zuhal Karagöz | Umut İbrahim Oguz | Murat Genç

Yayıncı:

Bitlis Eren University

Dergi:

Bitlis Eren Üniversitesi Fen Bilimleri Dergisi Vol.12 Issue 2, pp.568-577

Belge Tipi:

Makale

Yayın Tarihi:

6/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001292745

pISSN:

2147-3129