Invited Speaker Proposal for a plain talk Proposal for a short talk [610249]
□ Invited Speaker □ Proposal for a plain talk □ Proposal for a short talk
Long Bonds Involved in EI-MS Fragmentation of Aldose
Derivatives Predicted Using Advanced Basis Sets
Mihai -Cosmin PASCARIU1,2,3 *, Madian RAFAIL Ă4, Mihai MEDELEANU4,
Ramona CURPAN5, Nicolae DINCĂ6, Alina GEORGESCU7, Eugen ȘIȘU7*
1“Vasile Goldiș” Western University of Arad, Faculty of Pharmacy, 86 Liviu Rebreanu, RO -310414
Arad, Romania; 2National Institute of Research & Development for Electrochemistry and
Condensed Matter – INCEMC, 144 Dr. Aurel Păunescu -Podeanu, RO -300569 Timișoara, Romania;
3“Chemeia Semper” Association, 6A Giuseppe Verdi, RO -300493 Timișoara, Romania; 4University
Politehnica Timișoara, Faculty of In dustrial Chemistry and Environmental Engineering, 6 Vasile
Pârvan Blvd., RO -300223 Timișoara, Romania; 5Institute of Chemistry Timișoara of Romanian
Academy, 24 Mihai Viteazul Blvd., RO -300223 Timișoara, Romania; 6“Aurel Vlaicu” University of
Arad, Faculty of Food Engineering, Tourism and Environmental Protection, 2 Elena Drăgoi, RO –
310330 Arad, Romania; 7“Victor Babeș” University of Medicine and Pharmacy of Timișoara,
Faculty of Medicine, 2 Eftimie Murgu Sq., RO -300041 Timișoara, Romania; e-mail:
mihai.cos [anonimizat], [anonimizat]
Computational methods frequently predict long bonds in radical cations of vicinal diols , like sugars [1,2] . Although s emi-
empirical methods offer lengths for such bonds that are likely to be exaggerated [1], the more advanced DFT methods can
give better results . In this work we have performed DFT computations with large basis sets to calculate the length of the
C4-C5 bond in radical cations of acetalized monosaccharides. The results correlate well with o ur previous studies
regarding the positi on of the long bond. The lengths of these bonds are slightly shorter when compared with the values
given by semi -empirical methods, like RM1 and PM7 [1].
This work wa s partially supported by the Romanian National Au thority for Scientific Research (CNCS -UEFISCDI)
through projects PN -II-PCCA -2011 -142 and POSCCE 1854 -(48749) -2015 -677.
References:
1. Pascariu, M.C., Rafailă, M., Medeleanu, M., Badea, V., Gruia, A.T., Purcarea, V.L., Penescu, M., Șișu, E.,
Computational search for long bonds in radical cations of sugars. 1. Glucofuranose, galactofuranose and
mannofuranose di -O-isopropylidene derivatives, Farmacia (Bucharest, Romania) 2016 ; 64(4):553-564.
2. Pascariu, M.C., Rafailă, M., Medeleanu, M., Curpan, R., Păcureanu, L., Dincă, N., Șișu, E., DFT study of long bonds
in radical cations of sugar derivatives, Proceedings of The 22nd International Symposium on Analytical and
Environmental Problems, October 10, 2016, Szeged, Hungary, p. 251 -254.
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