Conformer Selection by Electrostatic Hexapoles: A Theoretical Study on 1-Chloroethanol and 2-Chloroethanol

Abstract

The electrostatic hexapole is a versatile device that has been used for many years in gas-phase experiments. Its inhomogeneous electric field has been employed for many purposes such as the selection of rotational states, the selection of clusters, the focusing of molecular beams, and molecular alignment as a precursor for molecular orientation. In the last few years, the hexapolar electric field has been demonstrated to be able to control the conformer composition of molecular beams. The key point is that conformers, where the component of the permanent electric dipole moment with respect to the largest of the principal axes of inertia is close to zero, require more intense hexapolar electric fields to be focused with respect to the other conformers. Here, we simulated the focusing curves of the conformers of 1-chloroethanol and 2-chloroethanol under hypothetical beam conditions, identical for all conformers, in a hypothetical and realistic experimental setup with three different hexapole lengths: 0.5, 1, and 2 m. The objective was to characterize this selection process to set up collision experiments on conformer-selected beams that provide information on the van der Waals clusters formed in collision processes.

Concerted stereodynamics of chemical changes: The branching selectivity in the photodissociation of asymmetric‐top molecules, formic acid, and the cold reactivity of the H + H2 exchange reaction

“…Figure 2b demonstrates the orientational distribution of the propylene oxide beam as the function of the strength of the homogeneous field at the hexapole voltage of 10.0 kV. It has to be emphasized that the rotational conformer enables us to select using this technique because the trajectories of molecules in the hexapole electric field strongly depend on the rotational constant of the molecule and the dipole moment [28,33,34].…”