HALOGEN BOND AND INTERNAL DYNAMICS IN CClF$_{3}$-H2O

Abstract

The pure rotational spectra of CF$_{3}$$^{35}$Cl-H$_{2}$O, CF$_{3}$$^{37}$Cl-H$_{2}$O, CF$_{3}$$^{35}$Cl-H$_{2}$$^{18}$O, CF$_{3}$$^{35}$Cl-OHD, CF$_{3}$$^{35}$Cl-D$_{2}$O isotopologues have been investigated by pulsed supersonic-jet FT-microwave spectroscopy. We assigned the \textit{m}~=~0 and \textit{m}~=~1 (for the first 2 isotopologues) states and the spectra, for all, are characteristic of a symmetric top of evenly spaced band. A substitution analysis was made for the \textit{m} = 0 state of the dimers with H$_{2}$$^{18}$O and D$_{2}$O. Ab initio calculation (MP2 level of electron correlation and 6-311++G** basis set) have been carried out in order to obtain information about the structure and relative stability. The interaction between the subunits occurs via C-Cl$\cdot \cdot \cdot$O(H$_{2}$O) halogen bond.