DFT study of long bonds in radical cations of sugar derivatives
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 s...
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| Main Authors: | |
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| Corporate Author: | |
| Format: | Book part |
| Published: |
2016
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| Series: | Proceedings of the International Symposium on Analytical and Environmental Problems
22 |
| Kulcsszavak: | Kémia |
| Online Access: | http://acta.bibl.u-szeged.hu/56088 |
| Summary: | 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. |
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| Physical Description: | 251-254 |
| ISBN: | 978-963-306-507-5 |