The pi-Electron Delocalization Imposed by Thermal Vibrations of Substituted Benzene Analogues in Mediums of Varying Polarities

• Autorzy: Cysewski P. , Jeliński T.
• Języki publikacji: EN

Abstrakty

EN

The unique set of aromaticity indices was identified for thermally induced changes of pi-electron delocalization by means of PCA (Principal Component Analysis). It was demonstrated that solvents polarity can influence not only the values of aromaticity indices but also their contribution to Principal Components. Therefore, in different phases one should select different indices for a proper description of the aromaticity. The found aromaticity diversities indices were provided for aniline as well as p-nitrosoaniline and it was found that the geometry of the latter one is highly sensitive to solvents polarity changes. Thus, all of the aromaticity indices experienced a reduction of their values, with the HOMA (Harmonic Oscillator Model of Aromaticity) index being the most sensitive. It was also found that there were such vibrations which could alter this trend and lead to apparent increase of aromaticity.

Słowa kluczowe

EN

aromaticity; thermal vibrations; benzene analogues; normal coordinate analysis; principal component analysis

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2011
• Tom: Vol. 17, No. 1-2
• Strony: 5--15
• Opis fizyczny: Bibliogr. 71 poz., rys.

Twórcy

autor

Cysewski P.

autor

Jeliński T.

• Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University ul. Kurpińskiego 5, 85-950 Bydgoszcz, Poland,

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