Ion Mobility of 2-Chlorophenole Based on Molecular Dynamics, Density Functional Theory and Trajectory Method Calculations

When small, portable sensors for e.g. measurements regarding environmental problems are required, ion mobility spectrometry is one of the most important tools that can be used. Being small, robust and fast in its response, it can help in the analysis of gaseous substances, with increased efforts even when analyzing liquids. For the identification of unknown substances, however, a kind of reference is required, i.e. a list with known mobilities of different substances that can then be compared to the measured mobility. Being able to obtain such reference values with help of calculations and theoretic principles becomes then important. These calculations are based on theoretic analyte structures which are typically obtained with quantumchemical methods. Since these result in local energy minimum structures, it is debatable to which extent the real structure present in experiments can be obtained in such an approach. Here we investigate to which extent molecular dynamics trajectories in combination with density function theory structure optimizations can lead to good calculated mobility values for the case of the 2-chlorophenole dimer.