Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces

Abstract

Enhancements to the properties based on Hirshfeld surfaces enable quantitative comparisons between contributions to crystal packing from various types of intermolecular contacts.

In situ crystallization and crystal structure determination of chlorobenzene

“…The Hirshfeld surface analysis [26][27][28] provides a quantitative measure of intermolecular contacts in a crystal structure that can be conveniently visualized as three-dimensional contour plots and two-dimensional fingerprint plots. where r i vdW and r e vdW represents Van der Waals radii of the nearest atoms inside and outside the surface, respectively.…”

Crystallographic and computational study of t-butyl N-[3-hydroxy-1-phenyl-4-(pyridin- 2-ylsulfanyl)butan-2-yl]carbamate and its pyrimidin-2-yl analogue

“…The fingerprint plots delineated into H···H, O···H/ H···O, C···H/H···C and S···H/H···S contacts [29] are shown in Figures 11b-e, respectively. In addition, the plots delineated into C···C contacts for 1 and N···H/H···N for 2·H 2 In the absence of C-H···π interactions in the crystal and the characteristic wings in the fingerprint plot delineated into C···H/H···C contacts, Figure 11d, the forceps-like end at d e + d i ~ 2.7 Å with 11.5% contribution to the surface for 1 is the result of short interatomic contacts, Table 4.…”

X-ray crystal structure of new monohydrate of 2-thioxoimidazolidin-4-one derivative and structural comparison with its analogs; visualizing intermolecular interactions with Hirshfeld surface analysis

“…Where atoms make intermolecular contacts closer than the sum of their van der Waals radii, these contacts will be highlighted in red on the d norm surface. Longer contacts are blue, and contacts around the sum of van der Waals radii are white [19].…”