U. M. P. R. Shwetha

DFT and TD-DFT Investigation of Metal–Ligand Binding Mechanisms in 1H-Benzimidazole–Coumarin Hybrids: Electronic, Optical and Sensing Behaviour Analysis

The structural, electronic and optical properties of a designed 1H-benzimidazole coumarin hybrid ligand (BC-L) were investigated here using DFT and TDDFT computations. The study will also include the biological and environmental metal ions coordination behaviour. The design optimizations of BC-L show a nearly planar st...