Steric "attraction": not by dispersion alone.

ABSTRACT: Non-covalent interactions between neutral, sterically hindered organic molecules generally involve a strong stabilizing contribution from dispersion forces that in many systems turns the 'steric repulsion' into a 'steric attraction'. In addition to London dispersion, such systems benefit from electrostatic stabilization, which arises from a short-range effect of charge penetration and gets bigger with increasing steric bulk. In the present work, we quantify this contribution for a diverse set of molecular cores, ranging from unsubstituted benzene and cyclohexane to their derivatives carrying tert-butyl, phenyl, cyclohexyl and adamantyl substituents. While the importance of electrostatic interactions in the dimers of sp²-rich (e.g., π-conjugated) cores is well appreciated,

SUBMITTER: Gryn'ova G 

PROVIDER: S-EPMC6037011 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature