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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 side-parallel and top-parallel structures of the alkyl chain.
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f2-ijms-12-03102: The side-parallel and top-parallel structures of the alkyl chain.

Mentions: Comparing the conformational energy differences one can observe that the EPT-C2 structure shows a very good stability, being with only 0.497 kcal/mol above to the structure with the highest stability. Unfortunately, this close energetic proximity is not true for the alkyl chains. The difference between the most stable side-parallel structure and the top-parallel geometry (see Figure 2) which is required for the self assembling process could be relatively high, around 3–4 kcal/mol for nonane or decane alkyl chains.


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

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

The side-parallel and top-parallel structures of the alkyl chain.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f2-ijms-12-03102: The side-parallel and top-parallel structures of the alkyl chain.
Mentions: Comparing the conformational energy differences one can observe that the EPT-C2 structure shows a very good stability, being with only 0.497 kcal/mol above to the structure with the highest stability. Unfortunately, this close energetic proximity is not true for the alkyl chains. The difference between the most stable side-parallel structure and the top-parallel geometry (see Figure 2) which is required for the self assembling process could be relatively high, around 3–4 kcal/mol for nonane or decane alkyl chains.

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