Theoretical study of the binding strength and magnetical response properties involved in the formation of the π-donor/π-acceptor [TTF–CBPQT]4+ host–guest system

Adsorption of polycyclic aromatic hydrocarbons and inversion barriers of curved conjugated systems inside the molecular cage ExCage6+

“…Finally, to check the trends observed using the M06‐2X method, we list in Table the results determined at the PBE‐D3BJ/6–311G* level of theory. Nine out of the 17 guests that we studied have associated experimental results, thanks to the work by Dale et al The mean absolute deviation (MAD) at the M06‐2X/6–31G* level, and without BSSE is 2.1 kcal/mol, being the maximum errors 4.9, 4.3, and 3.6 kcal/mol for coronene, chrysene, and helicene, respectively. For the rest of the systems, the errors are below 2.5 kcal/mol.…”

“…The set of nine PAH studied by Dale et al was complemented with four molecules. Benzene was added because it has three CC bonds, while biphenyl and anthraquinone have six.…”

“…The study by Nagurniak et al demonstrated that dispersion interactions play a crucial role in the PAH‐ExBox 4+ . In the same vein, Ulloa et al showed that dispersion interactions are of utmost importance to study the interaction between the receptor cyclobis(paraquat‐p‐pheny‐lene) (CBPQT 4+ ) and tetrathiafulvalene while the inclusion of counterions has a strong effect on the computed interactions energies. Although the barrier reduction for corannulene inside ExBox 4+ represents a significant advance, it is far from the value reported by us when corannulene is located inside bilayer graphene.…”

“…Therefore, much work is needed to maximize host–guest interactions and achieve larger barrier reductions. In this sense, a recent PAH receptor was prepared by Dale et al: ExCage 6+ , which is a threefold symmetric cage like receptor which contains six pyridinium units connected by three p‐xylylene linkers as it can be appreciated in Figure . This molecule was employed to host nine PAH showing associations constants which increased with the number of conjugated CC bonds.…”

Advances in bonding and properties of inorganic systems from relativistic calculations in Latin America

“…In addition, several host‐guest studies of lighter elements have been carried out involving the ExBox 4+ , Ex 2 Box 4+ , and CBPQT 4+ by Nagurniak and Ulloa, and the noncovalent character of hydrogen‐bond strength on triple AAA‐DDD arrays, has also been accounted for. On the other hand, Claveria‐Cádiz has proposed a series of Keggin heteropolyanions containing fifth period main group heteroatoms, [XM 12 O 40 ] n ‐ (X = Sn(IV), Sb(V) and Te(VI); M = Mo and W; n = 2,3,4), where a detailed energy decomposition analysis of the {XO 4 }‐{M 12 O 36 } interaction shows the existence of a predominant ionic character …”