Spectral and Theoretical Analysis of N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2yl]-N´-thiophen-2ylmethylene-Chloro-acetic Acid Hydrazide by DFT Method

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DEMİR KANMAZALP S., DİNÇER M., ÇUKUROVALI A., YILMAZ İ.

Karaelmas Fen ve Mühendislik Dergisi, vol.9, no.1, pp.77-87, 2019 (Peer-Reviewed Journal)

• Publication Type: Article / Article
• Volume: 9 Issue: 1
• Publication Date: 2019
• Doi Number: 10.7212/zkufbd.v9i1.1180
• Journal Name: Karaelmas Fen ve Mühendislik Dergisi
• Journal Indexes: TR DİZİN (ULAKBİM)
• Page Numbers: pp.77-87
• Ondokuz Mayıs University Affiliated: Yes

Abstract

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.