Effective encapsulation of noble and small gases and molecules by tubularene molecule

Abstract

AbstractBased on computational chemistry calculations (ωB97XD/def2‐tzvp//ωB97XD/def2‐svp/svpfit+ZPE(ωB97XD/def2‐svp/svpfit)), binding energy of tubular[3,6,6,6]arene to accommodate noble gases and a series of 29 small gases were calculated. Based on the gained results, Rn (−17.52 kcal/mol) from the series of noble gases is best suited to be accommodated. In the series of noble gases, the binding energy increases linearly with increasing gas radii. From the series of 29 small guests, IF3 and C2I2 (~ −23 kcal/mol) have the best proclivity to be most effectively accommodated in the tubularene, with other 26 exhibiting favorable encapsulation energies on various scales depending on their voluminosity and structure, and only NI3 with the unfavorable complexation energy of 13.87 kcal/mol. Investigated gases, depending on the size, are placed at the different position inside the tube‐like cavity of the tubularene. The structure of the tubularene, independent of the hosted guest species, has remained very rigid, with its atom's rearrangements withing an error margin.