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1 2009

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HOMA Model Extension for the Compounds Containing the Carbon-Selenium Bond

Zborowski K. K., Proniewicz L. M.

Polish Journal of Chemistry

2009

Vol. 83, nr 3

477-484

The HOMA (Harmonic Oscillator Model of Aromaticity) index is one of the most useful and popular calculation methods in the p-electron delocalization studies. Its idea is simple and calculations are very fast. Nevertheless, the HOMA method has not been applied so far to the compounds containing the carbon-selenium bond(s). In this work the HOMA parameters for such compounds are presented and several model selenium compounds are investigated. In order to obtain the deeper insight, calculations have been executed for oxygen and thio analogs of studied selenium compounds. HOMA values have been compared with the data provided by other aromaticity indices like IA, NICS(0) and NICS(1).