Computational Exploration of Nonlinear Optical Properties in Supramolecular Naphthalene Diimides and Nucleotide Complexes

This study advances understanding of weak NDI-nucleotide interactions and their electronic properties, contributing to supramolecular chemistry and materials science. Study focuses on computationally investigating supramolecular interactions between naphthalene diimides (NDI) and nucleotides—adenosine monophosphate (AMP) and cytidine monophosphate (CMP). Five NDIs are employed to form weak interactions with the nucleotides, resulting in ten optimized complexes (labeled 1–10). Utilizing optimized using meta hybrid, long range especially B3LYP hybrid functional, along with the 6–311++G (d,p) basis sets, density functional theory (DFT) is employed to optimize these complexes. Discovery studio visualizer further elucidates the weak interactions. Various methods including nuclear magnetic resonance (NMR), infrared spectroscopy (IR), ultra-violet spectroscopy (UV), hyperpolarizabilities, frontier molecular orbitals (FMOs), density of state (DOS), noncovalent interactions (NCI), Iso-surface analysis, atom in molecule (AIM), electron density difference map (EDDM), transition density matrix (TDM), molecular electrostatic potential (MEP), and electron hole analysis (EHA) are used to explore complex weak interactions and properties using DFT. Electronic properties are examined through natural bond orbital (NBO), natural population analysis (NPA), and non-linear optics (NLO) study.