The Crystal Structure of Methyl Chloride at -125°¹

Theoretical Investigation on the Nuclear Quadrupole Interaction of CH3Cl, CH2Cl2 and CHCl3

“…7 energy of a C H 3C1 cluster (model 3) is plotted as a function of the H -C l distance. The minimum of the total energy is found at about 110 pm, which is equal to the value reported by Burbank [12] and which is also used in our calculations reported above. Fig ure 7 b shows the E F G at the Cl nuclei as a function of the H -C l distance.…”

“…This influ ence of the surrounding molecules, here called the solid state effect, leads to a decrease of the E FG at the chlorine nucleus. This solid state effect is explained qualitatively by the change of the C l-C distance on going from the gas phase [16][17][18] to the solid state, and furthermore by intermolecular C l-H bonds in the crystal [12,19],…”

“…In the solid state the compounds crystallize in dif ferent structures [12][13][14] which are displayed in Fig ure 1. Considering the chlorine nuclei, there is only one crystallographic position in the unit cell of C H 3C1 and C H 2C12, and one resonance line for the chlorine nuclei is found for these com pounds [4,6,7].…”

“…First we have calculated the EFG for a m onom er using, however, the geometry found for the solid state instead of the gas phase geometry (model 1). Figure 2 a shows the slightly different inter nal coordinates of C H 3C1 for the solid state [12] and the gas phase [32]. Next we have described the influ ence of the m onom er's surrounding by point charges (model 2).…”

The lattice and rotational dynamics of the methyl halides described by pair potentials based on universal force fields

“…Whereas the crystal structures of CH 3 Br, 13 CH 3 Cl, 14 CH 3 I ͑Refs. 15, 16͒ have been known since the late eighties, the structure of the deuterated fluoride was solved in 1996 by high-resolution powder neutron diffraction.…”