An eco-friendly method for the synthesis of 1,2,4-triazole-Schiff base derivatives in aqueous medium and DFT calculations
Journal of Molecular Structure, cilt.1271, 2023 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 1271
- Basım Tarihi: 2023
- Doi Numarası: 10.1016/j.molstruc.2022.134102
- Dergi Adı: Journal of Molecular Structure
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, Compendex, INSPEC
- Anahtar Kelimeler: Microwave irradiation, Benzotriazole, 1, 2, 4-Triazole, Schiff base, Green chemistry
- Sağlık Bilimleri Üniversitesi Adresli: Evet
Özet
A detailed optimization study was carried out for the synthesis of 1,2,4-triazole-Schiff base derivatives. In previous studies, such reactions were performed either by conventional methods and using solvents such as ethanol, methanol, or THF in a microwave reactor for a certain period of time. However, in our study, the highest reaction yield was tried to be obtained by changing parameters such as temperature, time, and solvent system by using a monomode microwave reactor in aqueous medium. Thus, five novel 1,2,4-triazole-Schiff base derivatives were synthesized and characterized by FT-IR, NMR, and MS. Further, DFT (density functional theory) and AIM (atoms in molecules) calculations have been carried out to gain a better understanding of the molecular geometry, electronic properties, and chemical reactivity of the synthesized compounds. It was found that the pyrazole and phenyl groups of all compounds are almost in the same plane and that the benzotriazole ring is inclined by a torsion angle of 71.14 to 80.38° These molecular geometries exhibit at least three additional ring critical points (RCPs) resulting from three to five intramolecular contacts.