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Nitrogen substituted phenothiazine derivatives: modelling of molecular self-assembling.

Bende A, Turcu I - Int J Mol Sci (2011)

Bottom Line: 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.

View Article: PubMed Central - PubMed

Affiliation: 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; E-Mail: bende@itim-cj.ro.

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.

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The potential energy curves for azaphenothizaine (APTZ) and diazaphenothiazine (DAPTZ) dimers obtained at different theoretical methods and using the cc-pVDZ basis set.
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f6-ijms-12-03102: The potential energy curves for azaphenothizaine (APTZ) and diazaphenothiazine (DAPTZ) dimers obtained at different theoretical methods and using the cc-pVDZ basis set.

Mentions: Figure 6 shows a comparison of the potential energy curves for APTZ (a) and DAPTZ (b), obtained at HF and electron correlation levels of theory, using the cc-pVDZ basis set. The energy minimum and the corresponding equilibrium distance for each curve presented in Figure 6 are given in Table 2.


Nitrogen substituted phenothiazine derivatives: modelling of molecular self-assembling.

Bende A, Turcu I - Int J Mol Sci (2011)

The potential energy curves for azaphenothizaine (APTZ) and diazaphenothiazine (DAPTZ) dimers obtained at different theoretical methods and using the cc-pVDZ basis set.
© Copyright Policy - open-access
Related In: Results  -  Collection

License 1 - License 2
Show All Figures
getmorefigures.php?uid=PMC3116178&req=5

f6-ijms-12-03102: The potential energy curves for azaphenothizaine (APTZ) and diazaphenothiazine (DAPTZ) dimers obtained at different theoretical methods and using the cc-pVDZ basis set.
Mentions: Figure 6 shows a comparison of the potential energy curves for APTZ (a) and DAPTZ (b), obtained at HF and electron correlation levels of theory, using the cc-pVDZ basis set. The energy minimum and the corresponding equilibrium distance for each curve presented in Figure 6 are given in Table 2.

Bottom Line: 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.

View Article: PubMed Central - PubMed

Affiliation: 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; E-Mail: bende@itim-cj.ro.

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.

Show MeSH