DFT study of long bonds in radical cations of sugar derivatives

Pascariu, Mihai-Cosmin and Rafailă, Madian and Medeleanu, Mihai and Curpan, Ramona and Pacureanu, Liliana and Dinca, Nicolae and Sisu, Eugen: DFT study of long bonds in radical cations of sugar derivatives. Proceedings of the International Symposium on Analytical and Environmental Problems, (22). pp. 251-254. (2016)

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Abstract

We have performed DFT computations on radical cations of several monosaccharide derivatives, using the STO-3G and 3-21G basis sets. The obtained long bond lengths were compared with the values we have previously obtained using the RM1 and PM7 semi-empirical methods. The applied DFT methods offered smaller values for the long bond lengths, attaining only 1.6÷1.7 Å. Also, in contrast with the simple STO-3G basis set, which shows some exceptions, the more advanced 3-21G basis set always places the long bond in the correct C4-C5 position, as suggested by the EI-MS analyses.

Item Type: Article
Journal or Publication Title: Proceedings of the International Symposium on Analytical and Environmental Problems
Date: 2016
Volume: 22
Page Range: pp. 251-254
ISBN: 978-963-306-507-5
Uncontrolled Keywords: Kémia
Additional Information: Bibliogr.: 254. p. ; összefoglalás angol nyelven
Date Deposited: 2018. Dec. 12. 13:57
Last Modified: 2018. Dec. 12. 13:57
URI: http://acta.bibl.u-szeged.hu/id/eprint/56088

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