Open AccessQuantum-chemical calculations of the products and energies of electron induced ionization of 2-Furanmethanol, Tetrahydro-and 3-Furanol
Author(s) -
P. Papp,
Pavel Mach,
Ján Urban,
Štefan Matejčík
Publication year - 2008
Publication title -
facta universitatis. series: physics, chemistry and technology
Language(s) - English
Resource type - Journals
eISSN - 2406-0879
pISSN - 0354-4656
DOI - 10.2298/fupct0801127p
Subject(s) - ionization , ionization energy , ab initio , molecule , fragmentation (computing) , computational chemistry , conformational isomerism , cationic polymerization , chemistry , electron , quantum chemical , atomic physics , physics , ion , organic chemistry , quantum mechanics , computer science , operating system
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