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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 optimized dimer geometries for thiol-butyl-DAPTZ (B1) and for two configurations of thiol-nonyl-DAPTZ (B2 and B3) obtained at SCC-DFTB level of theory.
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f9-ijms-12-03102: The optimized dimer geometries for thiol-butyl-DAPTZ (B1) and for two configurations of thiol-nonyl-DAPTZ (B2 and B3) obtained at SCC-DFTB level of theory.

Mentions: The values are: 1.49 kcal/mol and 1.84 kcal/mol, respectively. As we can see, there is a significant amount of deformation energy which can weaken the intermolecular interaction and accordingly decrease the conformational energy difference between the ordered and the “defected” structures. Similar molecular geometries were built in the case of DAPTZ-type head-group. The molecular structures with optimized geometry are shown in Figure 9. Similar ordered and defected configurations were obtained for thiol-butyl-DAPTZ (B1) and thiol-nonyl-DAPTZ (B2 and B3). The intermolecular energies of the ordered structures are: −12.78 kcal/mol for the thiol-butyl-APTZ and −16.11 kcal/mol thiol-nonyl-APTZ, respectively. The interaction energy for the thiol-butyl-APTZ “defected” geometry is −18.87 kcal/mol. On the same grounds, the configuration energy difference between the ordered (B2) and the “defected” (B3) configurations is 1.29 kcal/mol, while the monomers deformation energy (B3) is 1.79 kcal/mol.


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

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

The optimized dimer geometries for thiol-butyl-DAPTZ (B1) and for two configurations of thiol-nonyl-DAPTZ (B2 and B3) obtained at SCC-DFTB level of theory.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f9-ijms-12-03102: The optimized dimer geometries for thiol-butyl-DAPTZ (B1) and for two configurations of thiol-nonyl-DAPTZ (B2 and B3) obtained at SCC-DFTB level of theory.
Mentions: The values are: 1.49 kcal/mol and 1.84 kcal/mol, respectively. As we can see, there is a significant amount of deformation energy which can weaken the intermolecular interaction and accordingly decrease the conformational energy difference between the ordered and the “defected” structures. Similar molecular geometries were built in the case of DAPTZ-type head-group. The molecular structures with optimized geometry are shown in Figure 9. Similar ordered and defected configurations were obtained for thiol-butyl-DAPTZ (B1) and thiol-nonyl-DAPTZ (B2 and B3). The intermolecular energies of the ordered structures are: −12.78 kcal/mol for the thiol-butyl-APTZ and −16.11 kcal/mol thiol-nonyl-APTZ, respectively. The interaction energy for the thiol-butyl-APTZ “defected” geometry is −18.87 kcal/mol. On the same grounds, the configuration energy difference between the ordered (B2) and the “defected” (B3) configurations is 1.29 kcal/mol, while the monomers deformation energy (B3) is 1.79 kcal/mol.

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