The Electronic Properties of Cadmium Naphthalene Diimide Coordination Complex.

ABSTRACT: The computational simulations for electronic properties of cadmium (Cd) coordinated L-alanine NDI ligand (H₂-l-ala NDI) based complex are the focus of this research. For the first time, the Cd-NDI complex (monomer) has been produced using water as the solvent; this is a new approach to synthesizing the Cd-NDI complex that has not been reported yet. Along with crystallography and Hirsch field analysis, CAM-B3LYP/LANL2DZ and B3LYP/LANL2MB basis sets were used, and in-depth characterisation of the Cd-NDI complex by following DFT and TD-DFT hypothetical simulations. Hyperpolarizabilities, frontier molecular orbitals (FMOs), the density of states (DOS), dipole moment (µ), electron density distribution map (EDDM), transition density matrix (TDM), molecular electrostatic potential (MEP

SUBMITTER: Hussain W 

PROVIDER: S-EPMC10180404 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature