![Geometry vibrational and NBO analysis of thiazole derivative (Z)-4-{[4-(3-methyl3-phenylcyclobutyl)thiazol-2-yl]amino}-4-oxobut-2-enoic acid](https://images.tandf.co.uk/common/jackets/crclarge/978100335/9781003350057.jpg "Geometry vibrational and NBO analysis of thiazole derivative (Z)-4-{[4-(3-methyl3-phenylcyclobutyl)thiazol-2-yl]amino}-4-oxobut-2-enoic acid")
ABSTRACT
In ongoing research, several optoelectronic properties of the title molecule are calculated by using the DFT/6–311++G(d,p) method. The HOMO, LUMO, and MESP plots of the molecule are plotted to describe its nature and reactivity. The UV spectra are calculated by using TDDFT on the optimised geometry. The Fukui function of the title molecule is also calculated by using the Mulliken charge on the neutral anion cation state. The calculated hyperpolarizibilty of the molecule shows that it may use a better NLO agent in the future.
