The design and synthesis of novel anion receptor molecules with enhanced selectivity and binding affinity has generated efficient ion-sensors, molecular-machines and anion transporters. We have performed calculations with symmetry-adapted perturbation theory (SAPT) to obtain contributions of different energy components in various anion-receptor complexes. This talk will highlight our results from two recent studies: (i) energy decomposition in anion-receptor complexes involving primarily hydrogen bonding (HB), and (ii) quantitative understanding of individual interactions in complexes involving multiple non-covalent interactions. In the former study, we find a linear correlation between electrostatics and the total binding energies that is dependent on the intermolecular distance. The sole contribution from the electrostatics is inadequate to describe the total binding energies for several larger receptor-anion complexes. The variation in non-electrostatic terms between the anion and the different HB donor moieties in the larger complexes can be mimicked by the individual interactions between the anion and each HB donor moiety constrained at the intermolecular distance as that in the larger complexes. In the second study, we use a functional-group-pairwise partition of SAPT denoted as F-SAPT to elucidate the individual roles of different non-covalent interactions between the anion and the individual moieties in large anion-receptor complexes. We study a range of different complexes involving different HB interactions or HB interactions in conjunction with anion-pi interactions or halogen bond interactions. Our studies provide key insights about different non-covalent interactions that can assist in the rational design of more efficient anion-receptors.

Digging deep: A SAPT study towards a quantitative understanding of non-covalent interactions in receptor-anion complexes

254th National Meeting (2017)

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