Computational investigation of dimethoate and β-cyclodextrin inclusion complex: molecular structures, intermolecular interactions, and electronic analysis

The proposed study concerns the inclusion complexation of dimethoate (DMT) in β-cyclodextrin (β-CD) molecule cage using a 1:1 stoichiometry. interactions between DMT and β-CD were evaluated PM7 DFT water gas, CAMB3LYP functional 6-31G(d,p) basis set. All approaches agree with optimal 3D structure, which includes full cavity. Complexation, LUMO, HOMO energies computed. natural bond orbital (NBO) UV–visible calculations determined discussed. Additionally, non-covalent intermolecular are investigated through RDG, NCI, IGM. main forces stabilizing examined complex H-bond van Der Waals interactions. Furthermore, energy decomposition analysis (EDA) was applied highlighting H-bonding by quantifying its strength. TD-DFT method provided electronic UV–vis spectra showing significant transitions host guest observing molecular orbitals localizations.