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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.

Show MeSH
The optimized geometry structure of the azaphenothizaine (APTZ) and diazaphenothiazine (DAPTZ) dimers.
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Related In: Results  -  Collection

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f4-ijms-12-03102: The optimized geometry structure of the azaphenothizaine (APTZ) and diazaphenothiazine (DAPTZ) dimers.

Mentions: The energy results are collected in Table 1, while the molecular graphics of the APTZ and DAPTZ dimers is presented in Figure 4. Compared the relative position of the monomers, which has a totally symmetric form for the PTZ dimer, in case of nitrogen-substituted systems the monomers are rotated with 8.4° for APTZ and with 16.7° for the DAPTZ dimer.


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

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

The optimized geometry structure of the azaphenothizaine (APTZ) and diazaphenothiazine (DAPTZ) dimers.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f4-ijms-12-03102: The optimized geometry structure of the azaphenothizaine (APTZ) and diazaphenothiazine (DAPTZ) dimers.
Mentions: The energy results are collected in Table 1, while the molecular graphics of the APTZ and DAPTZ dimers is presented in Figure 4. Compared the relative position of the monomers, which has a totally symmetric form for the PTZ dimer, in case of nitrogen-substituted systems the monomers are rotated with 8.4° for APTZ and with 16.7° for the DAPTZ dimer.

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