Date Published:
NOV 28Abstract:
Calculations at B3LYP level predict the existence of three carbon chain oligomers containing HXeC C - branches: C7H8Xe2, C11H12Xe3, and C15H16Xe4. The geometries and NBO charges of the HXeC C - groups in the species are similar to those of the experimental known HXeC CH molecule, and are insensitive to the length of the carbon chain. The structures of the xenon oligomers are very similar to their hydrocarbon precursors. The energetics for C11H12Xe3 is calculated to assess the stability of these polymers. Similar to HXeCCH, C11H12Xe3 is kinetically stable and protected by a high barrier of 2.47 eV against dissociation to C11H12Xe2+Xe, and is energetically more stable by 1.30 eV than the C11H11Xe2+Xe+H products, which strongly supports the existence of the molecule. Extrapolation of the results for the oligomers suggests the existence of an extended [-CH2CH(C CXeH)-](n) polymer. A strategy for preparation is proposed. (c) 2006 American Institute of Physics.
