Spectral and Theoretical Analysis of N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2yl]-N´-thiophen-2ylmethylene-Chloro-acetic Acid Hydrazide by DFT Method
Karaelmas Fen ve Mühendislik Dergisi, cilt.9, sa.1, ss.77-87, 2019 (TRDizin)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 9 Sayı: 1
- Basım Tarihi: 2019
- Doi Numarası: 10.7212/zkufbd.v9i1.1180
- Dergi Adı: Karaelmas Fen ve Mühendislik Dergisi
- Derginin Tarandığı İndeksler: TR DİZİN (ULAKBİM)
- Sayfa Sayıları: ss.77-87
- Ondokuz Mayıs Üniversitesi Adresli: Evet
Özet
This study presents a combined experimental and theoretical research on an N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-N´thiophen-2ylmethylene-Chloro-acetic acid hydrazide compound. The optimized molecular structure, 1H and 13C chemical shift values and vibrational assignments of the titled compound were examined by depending on the density functional method and by using 6-31G(d), 6-31G(d,p) and 6-311G(d,p) basis sets. Moreover, HOMO–LUMO analysis and molecular electrostatic potential were carried out in order explore charge delocalization on this molecule.