Halogen Bond and Internal Dynamics in CClF3-H2O

Details Halogen Bond and Internal Dynamics in CClF3-H2O Halogen Bond and Internal Dynamics in CClF3-H2O

Jun 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011mss..confewh08e&link_type=abstract

"International Symposium On Molecular Spectroscopy, 66th Meeting, Held 20-24 June, 2011 at Ohio State University. http://molspec

Physics

Microwave

Scientific paper

The pure rotational spectra of CF335Cl-H2O, CF337Cl-H2O, CF335Cl-H218O, CF335Cl-OHD, CF335Cl-D2O isotopologues have been investigated by pulsed supersonic-jet FT-microwave spectroscopy. We assigned the m = 0 and m = 1 (for the first 2 isotopologues) states and the spectra, for all, are characteristic of
a symmetric top of evenly spaced band. A substitution analysis was made for the m = 0
state of the dimers with H218O and D2O. Ab initio calculation (MP2 level of electron correlation and 6-311++G** basis set)
have been carried out in order to obtain information about the structure and relative stability. The interaction between
the subunits occurs via C-Cl\cdot \cdot \cdotO(H2O) halogen bond.

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