Analysis of the host–guest complex formation involving bridged hexameric pyridinium–phenyl rings in the HexaCage6+ host in suit[3]ane: insights from dispersion-corrected DFT calculations for a nanometric mechanically interlocked device

Supramolecular Chemistry: Exploring the Use of Electronic Structure, Molecular Dynamics, and Machine Learning Approaches

“…Using suit[3]ane, composed of two parallel hexameric platforms alternating three pyridium and three phenyl units connected by p‐xylylene bridges (HexaCage +6 ), as a host and 2,5,8‐trihexylbenzotrithiophene (THBTT), and benzotrithiophene (BTT) as a guest, Parreira et al [40] . found that the interactions with THBTT has a stabilization of −69.9 kcal mol −1 , bigger than the formation of the host‐guest complex with BTT.…”

“…Using suit [3]ane, composed of two parallel hexameric platforms alternating three pyridium and three phenyl units connected by p-xylylene bridges (HexaCage + 6 ), as a host and 2,5,8-trihexylbenzotrithiophene (THBTT), and benzotrithiophene (BTT) as a guest, Parreira et al [40] found that the interactions with THBTT has a stabilization of À 69.9 kcal mol À 1 , bigger than the formation of the host-guest complex with BTT. The main contribution to stabilization stems from the London dispersion term, due to an extended π•••π and CÀ H•••π surface given by the benzotrithiophene aromatic core and hexyl chains, as seen by the noncovalent interaction index (NCI) in Figure 6.…”

“…Figure 6. NCI Analysis for THBTT (left) and BTT (right) with HexaCage + 6 .Reproduced from Ref [40]. with permission from the Springer Nature.…”

Shedding light on the physical nature of ion pair interactions involving carba-closo-dodecaborate anions. Insights from computation

“…In order to shed more light on the nature of the interaction of the ionic pair formed and to avoid interpretative biases in the results achieved, a second energy decomposition analysis has been employed, the so-called local energy decomposition analysis, DLPNO-CCSD(T)/LED, 29–32 as implemented in the ORCA package, 33–37 using DLPNO-CCSD(T) 31 /ma-def2-TZVP(-f) 38 as a level of theory in conjunction with the def2/J 39 and def2-TZVP/C 40 auxiliary basis sets. The accuracy of DLPNO-CCSD(T) was set with tightPNO, which recovers about 99.9% of the canonical correlation energy of CCSD(T).…”

The use of molecular electronic structure methods to investigate mechanically interlocked molecules

“…72,73 Dispersion-corrected density functional calculations, performed using the BP86 74,75 -D3(BJ) method, have been carried out to study the host–guest interaction present in the suit[3]ane MIM. 76 The host compound, HexaCage 6+ , contains two parallel hexameric platforms alternating three pyridinium and three phenyl units linked by p -xylene bridges (Fig. 10).…”