Dispersion forces in chirality recognition – a density functional and wave function theory study of diols. Issue 21 (21st May 2021)

• Record Type: Journal Article
• Authors: Aniban, Xaiza; Hartwig, Beppo; Wuttke, Axel; Mata, Ricardo A.
• Is Part Of: Physical chemistry chemical physics. Volume 23:Issue 21(2021)
• Page Start: 12093
• Page End: 12104
• Publication Date: 2021-05-21
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp01225h
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : We analyse how dispersion interactions impact chirality recognition, both in the structure and energy of diol clusters. Abstract : In the discussion of chirality recognition, steric considerations and strongly directed interactions such as hydrogen bonds are primarily discussed. However, given the sheer size of biomolecules, it is expected that dispersion forces could also play a determining role for aggregate formation and associated chirality recognition. With the example of diol molecules, we explore different factors in the formation of homo- and hetero-dimers as well as their relative stability. By comparing density functional results with the analysis of local correlation methods, we infer the impact of dispersion not only on the energies but also on the structures of such chiral aggregates. A local orbital based scheme is used to calculate wave function dispersion-free gradients and compare to uncorrected density functional structures.