Computational exploration of nonlinear optical properties in supramolecular naphthalene diimides and nucleotide complexes

• Published in: Materials science & engineering. B, Solid-state materials for advanced technology Solid-state materials for advanced technology, 2024-07, Vol.305, p.117429, Article 117429
• Main Authors: Hussain, Wajid, Sulaman, Muhammad, Sandali, Yahya, Li, Chuanbo, Iqbal, Muhammad Shahid, Bashir, Muhammad Rashid, Khan, Maroof Ahmad, Ali, Hafiz Saqib, Irfan, Ahmad, Li, Hui
• Format: Article
• Language: English
• Subjects: Naphthalene Diimides; Non-Linear Optical Properties; Nucleotides; Supramolecular Interactions
• ISSN: 0921-5107; 1873-4944
• DOI: 10.1016/j.mseb.2024.117429

•Investigated supramolecular interactions between naphthalene diimides (NDI) and nucleotides (AMP and CMP) using DFT.•Revealed diverse bonding patterns including hydrogen bonds and π-π stacking.•Analyzed global reactivity parameters to understand complex stability and reactivity.•Utilized molecular electrostatic potential (ESP) analysis to predict reactive sites.•Examined absorption spectra to evaluate light-harvesting efficiency.•Calculated orbital overlap integral (S) to assess electronic communication.•Conducted electron-hole orbital analysis to understand charge transfer mechanisms. 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.