Open AccessDFT CALCULATIONS OF THIOUREA DERIVATIVES CONTAINING A THIAZOLE MOIETY FOR THE EVALUATION OF ANTIFUNGAL ACTIVITY
Author(s) -
Rameshwar K. Dongare,
Shaukatali N. Inamdar,
Radhakrishnan M. Tigote
Publication year - 2022
Publication title -
journal of advanced scientific research
Language(s) - English
Resource type - Journals
ISSN - 0976-9595
DOI - 10.55218/jasr.202213145
Subject(s) - thiourea , moiety , electronegativity , thiazole , density functional theory , basis set , antifungal , computational chemistry , chemistry , bond length , molecular geometry , molecule , stereochemistry , organic chemistry , medicine , dermatology
We report here the correlation between the quantum chemical parameters and the reported antifungal activity of thiourea derivatives containing a thiazole moiety (1a-1d). The structure of thiourea derivatives were optimized by Density Functional Theory (DFT) using B3LYP method with 6-31G (d,p) basis set. The optimized molecular geometry, bond lengths, bond angles and band gap were investigated. Quantum chemical parameters of the compounds viz. EA, IP, Electronegativity, hardness (η) and softness (σ) showed strong correlation with the reported antifungal activity of studied compounds. Geometrical parameters have been compared with the available experimental results. The structureactivity relationship was also studied.