N. Galland et al., THEORETICAL-STUDY OF STRUCTURES, ENERGETICS AND VIBRATIONAL PROPERTIES OF BC2H3 SPECIES, Chemical physics, 230(2-3), 1998, pp. 143-151
Theoretical study using self-consistent field (SCF), hybrid density fu
nctional theory (B3LYP) and quadratic configuration interaction includ
ing single and double excitations (QCISD) with the Dunning correlation
consistent polarized valence double zeta (cc-pVDZ) basis set have bee
n used to examine the structures and vibrational properties of the sin
glet species with BC2H3 stoichiometry. Relative stabilities are estima
ted at the CCSD(T)/cc-pVTZ level using QCISD/cc-pVDZ optimized geometr
ies. Five species corresponding to different nuclear arrangements have
been studied. The absolute minimum corresponds to the 2 pi aromatic b
orirene molecule (HBC2H2 with a BC2 ring). Ethynylborane (H2BCCH, C-2v
) and borallene (H2CCBH, C-2v) are respectively 6.4 and 24.3 kcal/mol
higher. Vinylborine (C2H3B, C-s) and H2CBCH (C-2v) are much less stabl
e, 46.2 and 49.1 kcal/mol respectively higher than borirene. The calcu
lated vibrational spectra agree with experiment and confirm the infrar
ed matrix characterization of the three most stable species. (C) 1998
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