Comprehensive analysis of the electronic, thermodynamic, and spectroscopic properties of a Cu(II)-based complex with 1,10-phenanthroline and L-glutamine.

ABSTRACT: This study reports additional information's of geometric, electronic, thermodynamic, and vibrational properties of a Cu(II) complex with 1,10-phenanthroline and L-glutamine ligands. The experimental spectroscopic analyses were corroborated by density functional theory (DFT). Furthermore, these properties were evaluated using an implicit solvation method with water and methanol solvents, including vacuum condition. The theoretical predictions provided a deeper understanding of the frontier molecular orbitals, chemical reactivity indices, dipole moment, and electrostatic potential maps. A computational analysis of the intermolecular interactions using Hirshfeld surfaces was also performed, which demonstrated that the H⋯O/O⋯H and H⋯H interactions are mainly responsible for the structural and

SUBMITTER: Souza Junior MV 

PROVIDER: S-EPMC11535321 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature