Quantifying intermolecular interactions for isoindole derivatives: substituent effect vs. crystal packing

Quantifying cooperative intermolecular interactions for improved carbon dioxide capture materials.

We have optimized the geometry and calculated interaction energies for over 100 different complexes of CO(2) with various combinations of electron accepting (Lewis acid) and electron donating (Lewis base) molecules. We have used the recently developed explicitly correlated coupled cluster singles doubles and perturbative triples [CCSD(T)-F12] methods and the associated VXZ-F12 (where X = D,T,Q)...

Effect of Substituent on Crystal Structures

The crystal structures of N-(substitutedphenyl)-2,2,2-trichloroacetamides of the type 2/3/4XC 6H 4 .NHC0.CC1 3 (X = CI, N 0 2 or CH3) , namely, N-(3-nitrophenyl)-2,2,2-trichloroacetamide, 3 N 0 2 C 6 H 4 . N H C 0 . C C l 3 (m-N02PhTCA); N-(4-nitrophenyl)-2,2,2-trichloroacetamide, 4 N 0 2 C 6 H 4 . N H C 0 . C C l 3 (p-N02PhTCA); N-(2-chlorophenyl)-2,2,2-trichloroacetamide, 2-ClC6H4 .NHCO.CCl3 ...

Quantifying intermolecular interactions of ionic liquids using cohesive energy densities

For ionic liquids (ILs), both the large number of possible cation + anion combinations and their ionic nature provide a unique challenge for understanding intermolecular interactions. Cohesive energy density, ced, is used to quantify the strength of intermolecular interactions for molecular liquids, and is determined using the enthalpy of vaporization. A critical analysis of the experimental ch...

Effect of Intra- and Intermolecular Interactions on the Properties of para-Substituted Nitrobenzene Derivatives

To study the influence of intraand intermolecular interactions on properties of the nitro group in para-substituted nitrobenzene derivatives, two sources of data were used: (i) Cambridge Structural Database and (ii) quantum chemistry modeling. In the latter case, “pure” intramolecular interactions were simulated by gradual rotation of the nitro group in para-nitroaniline, whereas H-bond formati...

Fine tuning of crystal architecture by intermolecular interactions: synthon engineering