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...

Teljes leírás

Elmentve itt :
Bibliográfiai részletek
Szerzők: Pascariu Mihai-Cosmin
Rafailă Madian
Medeleanu Mihai
Curpan Ramona
Pacureanu Liliana
Dinca Nicolae
Sisu Eugen
Testületi szerző: International Symposium on Analytical and Environmental Problems (22.) (2016) (Szeged)
Dokumentumtípus: Könyv része
Megjelent: 2016
Sorozat:Proceedings of the International Symposium on Analytical and Environmental Problems 22
Kulcsszavak:Kémia
Online Access:http://acta.bibl.u-szeged.hu/56088
Leíró adatok
Tartalmi kivonat: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.
Terjedelem/Fizikai jellemzők:251-254
ISBN:978-963-306-507-5