NEW IMIN DERIVATIVES: ANTIMICROBIAL ACTIVITYMOLECULAR DYNAMICS

Theoretical and computational chemistry methods were used for further investigation of the molecular structures of the compounds whose structures were elucidated by spectroscopic analyses. These methods included a range of features such as geometrical optimisations molecular electrostatic potential maps (MEP) Mulliken ESP Hirshfeld and Gasteiger charge densities and Frontier orbitals (HOMO-LUMO) features.These calculations were performed using Density Functional Theory (DFT) and the B3LYP theorem and the 6-31G(d p) basis set were used.this study offers a comprehensive approach that encompasses the synthesis characterization and detailed examination of the molecular structures of complex compounds. Furthermore it includes computational chemistry methods to assess the potential biological activities of these compounds. This work represents a comprehensive approach aimed at generating significant results in both the fields of chemistry and biology.