Heteroatom–connectivity engineering of benzofused oligomers for hydrogen fluoride capture
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.
Related
- A comprehensive review on heteroatom engineering in fused-ring electron acceptors: from molecular design to device efficiency
- Heteroatom Engineering Enables Oxygen-Tolerant Electrochemical Direct Air Capture
- Chalcogen heteroatom engineering of solid additives with optimized excited-state properties enables the development of high-performance organic solar cells
- Synergistic High‐Connectivity and Nonplanar Conformation Generates a Stable Hydrogen‐Bonded Organic Framework for Benchmark Methanol‐to‐Olefin Product Separation
- Engineering an AgZnInS@ZnS/g-C₃N₄ hybrid heterostructure for enhanced green hydrogen production
BibTeX
@article{noohi2026heteroatomconnectivity,
title = {{Heteroatom–connectivity engineering of benzofused oligomers for hydrogen fluoride capture}},
author = {Bahare Noohi and Mohammad-Javad Shahnoorian and Masoud Arabieh and Mansour Zahedi},
journal = {Scientific Reports},
year = {2026},
month = oct,
doi = {10.1038/s41598-026-76835-9},
url = {https://www.nature.com/articles/s41598-026-76835-9},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Heteroatom–connectivity engineering of benzofused oligomers for hydrogen fluoride capture
AU - Bahare Noohi
AU - Mohammad-Javad Shahnoorian
AU - Masoud Arabieh
AU - Mansour Zahedi
PY - 2026
DA - 2026/10/20
JO - Scientific Reports
DO - 10.1038/s41598-026-76835-9
UR - https://www.nature.com/articles/s41598-026-76835-9
AB - 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.
SN - 2045-2322
ER -