A nanoboat molecule as a promising adsorbent for molecular trapping: Theoretical insights

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 PAHs@NBT (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. •Adsorption of 19 molecules on the nanoboat molecule has been theoretically studied.•SAPT0 unveils peculiarities of such adsorption.•A curved boat-like molecular shape enhances molecular physisorption.•The novel promising gas adsorbent has been proposed.