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Int. J. Mol. Sci. 2011, 12(5), 3102-3116; doi:10.3390/ijms12053102

Nitrogen Substituted Phenothiazine Derivatives: Modelling of Molecular Self-Assembling

Molecular and Biomolecular Physics Department, National Institute for Research and Development of Isotopic and Molecular Technologies, Donath Street, Nr. 65-103, Ro-400293 Cluj-Napoca, Romania
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Received: 4 March 2011 / Revised: 27 April 2011 / Accepted: 5 May 2011 / Published: 12 May 2011
(This article belongs to the Special Issue Advances in Molecular Electronic Structure Calculations)
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Abstract

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.
Keywords: nitrogen substituted phenothiazine; intermolecular interaction; dispersion effects; local perturbation method; π-stacking nitrogen substituted phenothiazine; intermolecular interaction; dispersion effects; local perturbation method; π-stacking
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Bende, A.; Turcu, I. Nitrogen Substituted Phenothiazine Derivatives: Modelling of Molecular Self-Assembling. Int. J. Mol. Sci. 2011, 12, 3102-3116.

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