An ab initio and matrix isolation infrared study of the 1:1 C2H2-CHCl3 adduct

Jemmis, E. D. ; Giju, K. T. ; Sundararajan, K. ; Sankaran, K. ; Vidya, V. ; Viswanathan, K. S. ; Leszczynski, J. (1999) An ab initio and matrix isolation infrared study of the 1:1 C2H2-CHCl3 adduct Journal of Molecular Structure, 510 (1-3). pp. 59-68. ISSN 0022-2860

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The details of weak C-H···π interactions that control several inter and intramolecular structures have been studied experimentally and theoretically for the 1:1 C2H2-CHCl3 adduct. The adduct was generated by depositing acetylene and chloroform in an argon matrix and a 1:1 complex of these species was identified using infrared spectroscopy. Formation of the adduct was evidenced by shifts in the vibrational frequencies compared to C2H2 and CHCl3 species. The molecular structure, vibrational frequencies and stabilization energies of the complex were predicted at the MP2/6-311+G(d,p) and B3LYP/6-311+G(d,p) levels. Both the computational and experimental data indicate that the C2H2-CHCl3 complex has a weak hydrogen bond involving a C-H···π interaction, where the C2H2 acts as a proton acceptor and the CHCl3 as the proton donor. In addition, there also appears to be a secondary interaction between one of the chlorine atoms of CHCl3 and a hydrogen in C2H2. The combination of the C-H···π interaction and the secondary Cl···H interaction determines the structure and the energetics of the C2H2-CHCl3 complex. In addition to the vibrational assignments for the C2H2-CHCl3 complex we have also observed and assigned features owing to the proton accepting C2H2 submolecule in the acetylene dimer.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
Keywords:Ab Initio Calculations; Matrix Isolation; Infrared Spectroscopy; Acetylene; Chloroform
ID Code:13476
Deposited On:12 Nov 2010 15:30
Last Modified:16 May 2016 22:38

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