Year: 2026
Type: article
Abstract: Hydrogen fluoride (HF) is a hazardous industrial gas, motivating molecular strategies for its capture and detection. Dispersion-corrected density functional theory was used to examine HF adsorption on O-, N-, S-, P-, ON-, and SN-containing benzofused oligomers with 2,5-, 2,6-, and 4,7-connectivities. Mixed-heteroatom ON and SN motifs exhibited stronger adsorption than single-heteroatom analogues, a trend retained after counterpoise adjustment for the monomeric complexes and supported by QTAIM analysis. Heteroatom composition and connectivity generally affected adsorption more strongly than oligomer length. The 2,5-ON and 2,6-SN series showed diminishing adsorption-energy changes upon chain extension, whereas the shorter 4,7 series was not regarded as chain-length converged. Among selected systems, 2,5-ON maintained nearly linear N···H–F geometries, 4,7-ON exhibited pronounced electrostatic-potential separation, and 2,6-SN showed the largest F–H vibrational redshift. Changes in charge distribution, dipole moment, polarizability, and electrostatic potential indicated localized polarization responses, with comparatively modest frontier-orbital effects. Arrhenius-based recovery times decreased with increasing temperature but constitute model-dependent estimates, not experimental evidence of reversibility. Because these results derive from isolated finite oligomers, validation using extended models and competitive adsorption under humid conditions remains necessary.
Source: Scientific Reports
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,690
OpenAlex ID: W7223041052