Evaluation of Non‐covalent Binding Energies and Optoelectronic Properties of New CuBr₂(C₆H₇N)₂ Complex: DFT Approaches

Abstract

For the first time, the structural and optoelectronic properties of a new complex formulated as CuBr 2 (C 6 H 7 N) 2 (1) [trans-dibromidobis(3-methylpyridine-κN) copper(II)] were studied by density functional theory (DFT) calculations. They are performed using B3LYP through the Gaussian 09 program and also with full potential linearized augmented plane wave (FP-LAPW) methods within the Generalized Gradient Approximation (GGA) and Hartree-Fock (HF) theory by the Wien2k package. The neutral monomeric complex participates in a variety of non-covalent interactions, including hydrogen bonding and π stacking to create a 2D coordinate plane. The binding energy value of the non-covalent interactions responsible for the crystalline network formation of 1 were calculated using the method of dispersion corrected density functional theory (DFT-D). In this method, the independent smallest fragment (monomer) and subsequently the related network, including seven monomers bearing all non-covalent interactions were optimized. The results demonstrate that hydrogen bonds, especially non-conventional C-H···Br interactions, * Dr. M. Chahkandi work and electronic structure, spectroscopy, chemical, and physical properties such as optical and EO of a new synthesized Cu II complex, copper(II) [CuBr 2 (C 6 H 7 N) 2 ] (1). [28a] The ab initio theoretical method is a good candidate to investigate the electronic structure of the supramolecular compounds, their stabilization energy, vibrational frequencies, and