Fingerprinting intermolecular interactions in molecular crystals

A polynuclear and two dinuclear copper(II) Schiff base complexes: Synthesis, characterization, self-assembly, magnetic property and DFT study

“…Hirshfeld surfaces [71][72][73] and the associated 2D-fingerprint [74][75][76] Waals separation, and blue regions were devoid of close contacts. For a given crystal structure and set of spherical atomic electron densities, the Hirshfeld surface was unique [78] and it was this property that suggested the possibility of gaining additional insight into the intermolecular interaction of molecular crystals.…”

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

“…Moreover, 2D fingerprint plots (introduced by Spackman and McKinnon [21]) which clearly identify each type of intermolecular interactions were produced. They not only indicate which intermolecular interactions are present, but also the relative area of the surface corresponding to each kind of interaction.…”

Structural analysis of two foldamer-type oligoamides – the effect of hydrogen bonding on solvate formation, crystal structures and molecular conformation

“…The analysis of these molecules offers insight which can help to design larger peptidomimetic foldamers with predictable secondary structures and properties. Both investigated compounds are capable of adopting a multitude 30 of different conformational polymorphic forms and crystal packing patterns, including a strongly folded proto-helical conformation.…”

“…Multiple hydrogen bonding has even been observed to cause catalytic properties in some enzymes. 3 For example, hydrogen 30 bonds can stabilize a negatively charged oxygen atom of the tetrahedral or enolate intermediate formed in many biological reactions, thus decreasing the enthalpic energy cost of the reaction. In these enzymes the hydrogen bond donor 40 CIF files of the crystal structures and notes on the crystallographic data.…”

“…The crystal structures were analyzed by calculating packing coefficients 29 and fingerprint plots. 30 The graph set symbols 31 for hydrogen bonding were 70 assigned and used to compare the bonding between the two molecules and the different crystal structures. …”