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Nitrogen Substituted Phenothiazine Derivatives: Modeling of Molecular Self-Assembling

Domenii publicaţii > Fizica + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: A. Bende and I. Turcu

Editorial: International Journal of Molecular Sciences, 12(5), p.3102-3116, 2011.


The study aims to present a detailed theoretical investigation of noncovalent intermolecular interactions between different π–π stacking nitrogen substituted phenothiazine derivatives by applying second-order Møller-Plesset perturbation (MP2), density functional (DFT) and semiempirical theories. The conformational stability of these molecular systems is mainly given by the dispersion-type electron correlation effects. The density functional tight-binding (DFTB) method applied for dimer structures are compared with the results obtained by the higher level theoretical methods. Additionally, the optimal configuration of the investigated supramolecular systems and their self-assembling properties are discussed.

Cuvinte cheie: Nitrogen substituted phenothiazine; intermolecular interaction; dispersion effects; local perturbation method; π-stacking