Electroweak interactions in chiral molecules: Two-component density functional theory study of vibrational frequency shifts in polyhalomethanes
Résumé
In this work a two-component density functional theory study of parity violation induced vibrational frequency shifts in chiral polyhalomethanes is reported and the prospects in these compounds to detect for the first time signals of parity violation in molecular systems are discussed. The recent synthesis and enantiomeric enrichment of CHClFI has renewed interest in examining electroweak corrections for this class of compounds. Utilising a (quasi-relativistic) two-component zeroth-order regular approximation approach to molecular parity violation together with density functional theory, parity violation induced relative vibrational frequency splittings $\Delta \nu_{\mathrm{pv}}/\nu$ between the C--F stretching fundamental of polyhalomethane enantiomers are computed. The relative splitting in CHClFI is raised compared to CHBrClF, for which upper bounds were determined experimentally. Given these bounds, however, the increase of the relative splitting is not sufficient. Instead the chiral methane derivative CHAtFI is considered which exhibits a significantly larger electroweak correction that induces vibrational frequency splittings on the order of the experimental resolution previously reported for CHBrClF. Employing compounds containing heavy nuclei such as astatine may, thus, be a necessity with present detection methods.
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