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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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Conformational structures and their relative conformational energies for different ethyl-phenothiazine (EPT) dimers obtained at the DF-LMP2/cc-pVTZ level of theory. (See Reference [11]).
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f1-ijms-12-03102: Conformational structures and their relative conformational energies for different ethyl-phenothiazine (EPT) dimers obtained at the DF-LMP2/cc-pVTZ level of theory. (See Reference [11]).

Mentions: The intermolecular interaction of dimer structures of the phenothiazine derivatives were investigated in detail in our previous work [10]. Six different dimers of ethyl-phenothiazine (EPT) were found and their intermolecular binding was compared. The structures of these EPT dimers are presented in Figure 1. From the self-assembling point of view, we consider the EPT-C2 dimer as the appropriate conformation. We think, that only this conformation could maintain the long-range symmetry which is essential for a high-ordered self-assembling process.


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

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

Conformational structures and their relative conformational energies for different ethyl-phenothiazine (EPT) dimers obtained at the DF-LMP2/cc-pVTZ level of theory. (See Reference [11]).
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f1-ijms-12-03102: Conformational structures and their relative conformational energies for different ethyl-phenothiazine (EPT) dimers obtained at the DF-LMP2/cc-pVTZ level of theory. (See Reference [11]).
Mentions: The intermolecular interaction of dimer structures of the phenothiazine derivatives were investigated in detail in our previous work [10]. Six different dimers of ethyl-phenothiazine (EPT) were found and their intermolecular binding was compared. The structures of these EPT dimers are presented in Figure 1. From the self-assembling point of view, we consider the EPT-C2 dimer as the appropriate conformation. We think, that only this conformation could maintain the long-range symmetry which is essential for a high-ordered self-assembling process.

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