GEOMETRIC STRUCTURE OF 1-VINYL-, 2-VINYL- AND 2-METHYLENEADAMANTANES AND THEIR ELECTRONIC CHARACTERISTICS ACCORDING TO THE DFT METHOD

The geometric structure of 1-vinyladamantane (I), 2-vinyladamantane (II) and 2-methylenadamantane (III) obtained by dehydrogenation of 1-ethyl-, 2-ethyl- and 2-methyladamantane, respectively, have been investigated by the density functional theory method using the Becke-Lee-Yang-Parr hybrid functional (B3LYP) in the 6-31G* basis. Geometric and electronic characteristics, full of energy, transformation energy, entropy of transformations, as well as frequencies of normal oscillations are calculated of the compounds (I-III). The oscillation spectra of compounds (I-III) have been calculated and they are comparable with experimental IR spectra.