Guest–host interaction in an aza crown analog

Abstract

Host–guest interactions in a new aza crown analog [normalN4normalC2normalH2]42− with alkali and alkaline earth metal ions are studied at different levels of theory. All the compounds are optimized at B3LYP/6‐311+G(d) level of theory. To build the general idea about the consequence of methods of computation on the interaction energy of metal ions with the ligand, geometry optimization of some selected planar systems are carried out at the M05‐2X, PBE0, wB97XD, and B3LYP‐D levels. Calculated geometrical parameters, interaction energies, nucleus‐independent chemical shift values, and thermodynamic properties highlight the selectivity associated with these interactions. Further insights into the nature of the bonding in these ion‐macrocyclic supramolecular units are obtained through the natural bond orbital, atoms‐in‐molecules, bond energy decomposition, and electron localization function analyses. © 2014 Wiley Periodicals, Inc.

Oriented electric field stabilized beryllium dimer

“…Recently, Lu et al have reported the entrapment of Mg 2 inside cyclo[18]carbon [29]. Similarly, Chattaraj and co‐workers reported the trapping of Mg 2 inside C 60 cage, which resulted in the formation of electrode [30]. Some properties of these Group 2 atoms and their dimers are presented in Table 1.…”

Comparison Between Electride Characteristics of Li3@B40 and Li3@C60

“…Furthermore, the endohedral encapsulation of noble gas dimer inside the cavitand of cucurbit[6]uril and octa acid has been reported ( Pan et al, 2015 ; Chakraborty et al, 2016 ). Theoretically, Das and Chattaraj (2014) studied the encapsulation of alkali and alkaline earth metals inside an aza crown analogue, [(N 4 C 2 H 2 ) 4 ] 2- and the bonding interactions therein.…”