Vol.6, No 1, 2008 pp. 127 - 139
DOI 10.2298/FUPCT0801127P
UDC 539.2
QUANTUM-CHEMICAL CALCULATIONS OF THE PRODUCTS
AND ENERGIES OF ELECTRON INDUCED IONIZATION OF
2-FURANMETHANOL, TETRAHYDRO-AND 3-FURANOL
P. Papp1, P. Mach2,
J. Urban2, Š. Matejčík1
1Department of Experimental Physics,
2Department of Nuclear Physics and
Biophysics,
Faculty of Mathematics, Physics and Informatics, Comenius University,
Mlynská dolina, 842 48 Bratislava, Slovakia
Abstract. A theoretical treatment is used to perform conformational
studies of title compounds, which was previously successfully used within
our group for characterization of fragmentation patterns of some bio-molecules.
Now we present studies of electron impact ionization of 2 Furanmethanol,
Tetrahydro (C5H10O2) and 3-Furanol, Tetrahydro (C4H8O2), both
as important models for more complicated compounds like nucleic acids.
In this paper geometry of the neutral and cationic conformers of these
two molecules was optimized on the DFT level with B3LYP functional, and
ionization energies were estimated. DFT calculated results are supplemented
with G3MP2 calculations, and a set of higher-level ab initio methods were
empirically corrected to obtain more reliable results.
Key words: ab initio, DFT, geometry, optimization, ionization,
2 furanmethanol, tetrahydro-, 3 furanol, tetrahydro
KVANTNO-HEMIJSKI PRORAČUNI PODUKATA I
ENERGIJA PRI ELEKTRONIMA INDUKOVANOJ JONIZACIJI
2-FURANMETHANOL, TETRAHYDRO-I 3-FURANOL, TETRAHYDRO
MOLEKULA
Studija molekula navedenih u naslovu rada je urađena pomoću teorijskog
postupka koji je ranije uspešno korišćen za karakterizaciju fragmentacije
nekih biomolekula. Ovde razmatramo elektronima indukovanu jonizaciju 2
Furanmethanol, Tetrahydro (C5H10O2) i 3-Furanol, Tetrahydro
(C4H8O2) molekula, koji predstavljaju modele kompleksnijih jedinjenja kao
što su nukleinske kiseline. Geometrija neutralnih i katjonskih konformera
ova dva molekula je optimizovana u okviru DFT modela sa B3LYP funkcijama,
pri čemu su procenjene i energije jonizacije. DFT rezultati su prošireni
G3MP2 proračunima, zasnovanog na skupu ab initio metoda višeg nivoa,
empirijski korigovanih kako bi se dobili realni rezultati.
