Computational insights into solvent encapsulation and host-guest recognition by calix[4]arene.

ABSTRACT: The current study investigates a series of calix[4]arene/organic solvent inclusion complexes formed with twelve carefully selected guest molecules. The analyzed guest molecules can be categorized as polar protic (methanol, ethanol, water, nitromethane), polar aprotic (dimethyl sulfoxide, acetone, acetonitrile, tetrafluoromethane), and non-polar (benzene, toluene, cyclohexane, diethyl ether) solvents. These systems were chosen to explore how solvent encapsulation influences host-guest interactions and the electronic properties of the calix[4]arene framework. Inclusion complexes were optimized in both gas and solvent phases using the dispersion-corrected B3LYP-D3 hybrid functional in combination with the 6-311+G(d,p) basis set. All described complexes are energetically favorable, with CX[4]/

SUBMITTER: Khalil K 

PROVIDER: S-EPMC12533075 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature