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• W4313367439 endingPage "115632" @default.
• W4313367439 startingPage "115632" @default.
• W4313367439 abstract "Adsorption of a set consisting of 19 different molecules on the recently synthesized heteroatom-containing buckybowl molecule (the combination of two concave N-heterotriangulenes sharing one benzene ring or a ‘nanoboat’ (NBT)) has been theoretically studied. In this work, we have implemented density functional theory (DFT), zeroth-order symmetry-adapted perturbation theory (SAPT0), and independent gradient model (IGM) calculations to study features of the host-guest interactions. Besides this, ab initio molecular dynamics simulations (AIMD) have been carried out at two temperatures of 77 and 300 K to confirm the stability of the studied complexes. It has been established that adsorption on NBT is energetically favorable for all studied molecules, and the most stable complexes are Br2@NBT (−11.30 kcal/mol), CS2@NBT (−11.87 kcal/mol), and [email protected] (from - 16.26 to - 21.18 kcal/mol). The SAPT0 decomposition of the interactions energy (Eint) has been classified as consisting substantially of the dispersion energy term (Edisp), which contributes ca. 65–79% to the total attraction energy. The next important term is the electrostatic (Eel) one, which adds ca. 16–24% into attraction. The induction term (Eind) contributes generally ca. 4–9%. However, the HF and H2O molecules exhibit the different behavior, namely, they show the domination of Eel (48.9%) and inductive (Eind) (12.7%) terms, respectively. The present theoretical work employing the novel interesting adsorbent system can pave the way for practical implementations of such structures as gas adsorbents." @default.
• W4313367439 created "2023-01-06" @default.
• W4313367439 creator A5039383261 @default.
• W4313367439 creator A5084192101 @default.
• W4313367439 date "2023-04-01" @default.
• W4313367439 modified "2023-10-01" @default.
• W4313367439 title "A nanoboat molecule as a promising adsorbent for molecular trapping: Theoretical insights" @default.
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• W4313367439 doi "https://doi.org/10.1016/j.physe.2022.115632" @default.
• W4313367439 hasPublicationYear "2023" @default.
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