On contributions to the enthalpic stabilization of poly(methylene) and related systems

Jiří Czernek
Přednáška cyklu VIS
20.3.2025 10:00, Přednáškový sál A

Interchain interactions in two crystalline forms of poly(methylene) have been investigated by means of computational modeling of dimers of n-hexane and n-heptane. The dimerization energy values have been obtained by the Symmetry-Adapted Perturbation Theory (SAPT) of intermolecular interactions, and the total stabilization energies have agreed with results of the “gold-standard” quantum chemical approach. Thus, the SAPT electrostatic, induction, and dispersion energy contributions to interchain interactions have been analyzed. In particular, findings related to the dispersion energy component have been confronted with a gravitational-like law most recently proposed by Danovich et al. (https://pubs.acs.org/doi/10.1021/jacs.4c11211) where the dispersion energy is directly proportional to the product of molecular masses of monomers and inversely proportional to the distance between centers-of-mass of the monomers. Possible implications of this scaling law for the enthalpic stabilization of extended systems will be discussed.

Přednáška je vedena v anglickém jazyce