Molecular modeling in chemistry and biochemistry MOLMOD 2016 13-15 November 201 6, Cluj -Napoca [610253]
Molecular modeling in chemistry and biochemistry MOLMOD 2016 13-15 November 201 6, Cluj -Napoca
DFT study of anchimeric assistance in some glycoderivatives
Mihai -Cosmin Pascariu1,2,3, Mircea Niculescu4, Mihai Medeleanu4, Mircea Mracec5,
Nicolae Dinca6, Eugen Sisu1*
1 “Victor Babeș” University of Medicine and Pharmacy of Timișoara, Faculty of Medicine, 2 Eftimie
Murgu Sq., RO -300041, Timișoara, ROMANIA
2 National Institute of Research & Development for Electrochemistry and Condensed Matter – INCEMC,
144 Dr. Aurel Păunescu -Podeanu, RO -300569, Timișoara, ROMANIA
3 “Vasile Goldiș” Western University of Arad, Faculty of Pharmacy, 86 Liviu Rebreanu, RO -3104 14,
Arad, ROMANIA
4 University Polit ehnica Timișoara, Faculty of Industrial Chemistry and Environmental Engineering, 6
Vasile Pârvan Blvd., RO -300223, Timișoara, ROMANIA
5 Institute of Chemistry Timișoara of Romanian Academy, 24 Mihai Viteazul Blvd., RO -300223,
Timișoara, ROMANIA
6 “Aurel Vl aicu” University of Arad, Faculty of Food Engineering, Tourism and Environmental
Protection, 2 Elena Drăgoi, RO -310330, Arad, ROMANIA
* Corresponding author: [anonimizat]
We have reported, in our previous semi -empirical studies [1], the possibility of an
anchimeric assistance for some long chain monosaccharide derivatives (Figure 1) . This effect
was suggested by both the bond length and the distribution of charges between the oxygen atom
(as donor) and the charged carbon atom (acceptor), which belong to the glycoderivative lateral
chain. In this paper we report the DFT results obtained following the analysis of long chain
sugar derivatives. These results are significant in the interpretation and prediction of positive ion
mode electron ionization mass spectra for sugar derivatives, but can also offer similarities for
other types of oxygen -containing compounds.
Figure 1
Acknowledgement:
This work was supported by the Romanian National Authority for Scientific Research (CNCS –
UEFISCDI) through project PN-II-PCCA -2011 -142. Part of the research was performed at the Center of
Genomic Medicine from the ‘Victor Babe s’ University of Medicine and Pharmacy of Timi soara,
POSCCE 185/48749, contract 677/09.04.2015.
References:
1. M.C. Pascariu, A.T. Gruia, M. Med eleanu, L.A. Božin, C. Șchiopu, E. Șișu, Anchimeric Assistance in
Mass Spectrometry Fragmentation of Long Chain Glycoderivatives , Proceedings of The 20th
International Symposium on Analytical and Environmental Problems, 22 September 2014 , Szeged,
Hungary, p. 63 -66.
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