Abstract
Details concerning the energetics and structure of the ion pair in gaseous chloroethane, obtained at the multi-reference configuration interaction with singles and doubles (MR-CISD) level, are given. It is formed in the third excited state (31A′), and it can be classified as a hydrogen-bonded contact ion pair, although from its total binding energy of 3.28 eV (including extensivity corrections, at the MR-CISD + Q level with the aug-cc-pVTZ basis set, and including zero-point energy corrections) only 0.14 eV is due to an underlying hydrogen bond. It is a highly polar structure, with a dipole moment of 9.56 D. As compared to previous systems for which the same type of bond has been observed, it has a much lower hydrogen-bond energy and a much larger distance between the charge centers. The three lowest frequency vibrational modes of the HBCIP correspond to intermolecular cation–anion modes. The structure here obtained brings important structural questions for HCFCs derived from chloroethane.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.