Journal article

Publication year: 2014

Pages: 1353-1358

Journal: Journal of Chemical Theory and Computation

Volume number: 10

Issue number: 3

ISSN: 1549-9618

DOI Link: https://doi.org/10.1021/ct5000499

Publisher: American Chemical Society

Abstract: 

London dispersion interactions play a key role in nature, in particular,
in membranes that constitute natural barriers. Here we demonstrate that
the spatial alignment of “molecular ladders” ([n]ladderanes), i.e., highly unusual and strained all-trans-fused
cyclobutane moieties, leads to much larger attractive dispersion
interactions as compared to alkyl chains of the same length. This
provides a rationale for the occurrence of peculiar ladderane fatty
acids in the dense cell walls of anammox bacteria. Despite the energetic
penalty paid for the assembly of such strained polycycles, the
advantage lies in significantly higher, dispersion-dominated interaction
energies as compared to straight-chain hydrocarbon moieties commonly
found in fatty acids. We discern the dispersion contributions to the
total interaction energies using a variety of computational methods
including modern dispersion-corrected density functional theory and high
level ab initio approaches. Utilizing larger assemblies, we also show
that the intermolecular interactions behave additively.

Harvard Citation style: Wagner, J. and Schreiner, P. (2014) Nature Utilizes Unusual High London Dispersion Interactions for Compact Membranes Composed of Molecular Ladders, Journal of Chemical Theory and Computation, 10(3), pp. 1353-1358. https://doi.org/10.1021/ct5000499

APA Citation style: Wagner, J., & Schreiner, P. (2014). Nature Utilizes Unusual High London Dispersion Interactions for Compact Membranes Composed of Molecular Ladders. Journal of Chemical Theory and Computation. 10(3), 1353-1358. https://doi.org/10.1021/ct5000499