Assembly of HCN hydrogen bonding chains in the gas phase. Binding energies and structures of phenylacetylene(center dot+)(HCN)(n) clusters, n=1-4

作者：Hamid Ahmed M; Soliman Abdel Rahman; El Shall M Samy^*

来源：Chemical Physics Letters, 2012, 543: 23-27.

DOI：10.1016/j.cplett.2012.06.032

The stepwise binding energies (Delta H degrees(n-1,n)) of 1-4 HCN molecules to the phenylacetylene radical cation (C8H6 center dot+) are determined by equilibrium thermochemical measurements. The binding energy (10.5 +/- 1 kcal/mol) of the C8H6 center dot+ (HCN) complex is dominated by the ionic hydrogen bonding interaction (ph-C CH delta+center dot center dot center dot NCH). For higher clusters, the attachment of HCN molecules occurs through two comparable interactions involving the association of HCN molecules (ph-C CH delta+center dot center dot center dot NCH center dot center dot center dot NCH center dot center dot center dot) to form a linear hydrogen bonding chain or the interaction with the ring hydrogen atoms through hydrogen bonding (%26gt; CH delta+center dot center dot center dot NCH) and bifurcated charge-dipole structures. An interesting pattern of the assembly of linear hydrogen bonded chains is observed and could result in the formation of molecular wires of nanometer length scale.

• 出版日期2012-8-10