Topomeric aza/thia cryptands: synthesis and theoretical aspects of in/out isomerism using n-alkyl bridging

Abstract

A series of heterobicyclic aza/thia-lactams and cryptands incorporating changes in n-alkyl bridging length have been synthesized, characterized, chelated to heavy metals and computationally assessed.

Syntheses, homeomorphic and configurational isomerizations, and structures of macrocyclic aliphatic dibridgehead diphosphines; molecules that turn themselves inside out

“…Recently, several additional types of novel compounds exhibiting in / out isomerism have been reported. 15,37…”

“…We note in passing that additional computational studies have addressed other aspects of in / out isomerism. 12,15,37…”

Argentophilic Interactions, Flexibility, and Dynamics of Pyrrole Cages Encapsulating Silver(I) Clusters

“…The selected methodology aligns with the best-practice DFT protocols as delineated by Grimme et al In this context, (i) we performed initial conformational screenings; (ii) geometry optimizations and thermochemistry were evaluated via an accurate DFT method (wB97X-d); and (iii) examined BSSE and basis set incompleteness error. Furthermore, the wB97X-d functional has been utilized in the evaluation of argentophilic interactions in aza cryptands encapsulating a silver­(I) cation to interpret experimental results . Additionally, we also used symmetry-adapted perturbation theory SAPT0 approach , with the def2-svp − basis set (as implemented in Psi4 1.6.1 software) to accurately describe interactions and binding energies.…”

“…Furthermore, the wB97X-d functional has been utilized in the evaluation of argentophilic interactions in aza cryptands encapsulating a silver(I) cation to interpret experimental results. 64 Additionally, we also used symmetry-adapted perturbation theory SAPT0 approach 65 , 66 with the def2-svp 67 − 69 basis set (as implemented in Psi4 1.6.1 software 70 ) to accurately describe interactions and binding energies. Bond indices and partial charges were analyzed using the Multiwfn ver.…”

DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties

“…Cryptands, accompanied with supramolecular chemistry, 21 are advantageous in solvent extraction, phase transfer catalyst, and also in materials science. 22 They were synthesized in 1987 by Lehn and their co-workers.…”