Crystal structure and energetic features of the cocrystal of carbamazepine with 3,5-dinitrobenzoic acid

The synthesis and detailed description of the crystal structure and energetic features of the 1:1 cocrystal of carbamazepine (5H-dibenzo[b,f]azepine-5-carboxamide, CBZ) with 3,5-dinitrobenzoic acid (35DNBA), i.e. C15H12N2O·C7H4N2O6, are reported. The CBZ and 35DNBA molecules are packed in alternately arranged layers. Two characteristic R 2 2(8) and R 2 2(16) hydrogen-bond ring motifs have been found. The supramolecular architecture, besides the network of hydrogen bonds, is also stabilized by numerous C—H...π, C=O...π, N—O...π, N—O...C and C=O...N weak intermolecular contacts involving neighbouring molecules in the crystal network. Identified interactions have been discussed in detail on the basis of a structural and energetic analysis. The latter approach, performed using the Pixel and CrystalExplorer programs, yielded additional information about the lattice energy and energetic landscape of the respective interactions in the crystal of CBZ·3DNBA with the evaluation of electrostatic, polarization, repulsion and dispersion terms.

Electrostatic polarization of nonpolar substrates: a study of interactions between simple cations and Mo-bound N2

Dinitrogen, one of the most nonpolar ligands in coordination chemistry, is known to be affected by electrostatic interactions in both heterogeneous and homogeneous reactions, but the significance of these effects is still poorly understood.

A QM/MM Derived Polarizable Water Model for Molecular Simulation

In this work, we propose an improved QM/MM-based strategy to determine condensed-phase polarizabilities and we use this approach to optimize a new and simple polarizable four-site water model for classical molecular simulation. For the determination of the model value for the polarizability from QM/MM, we show that our proposed consensus-fitting strategy significantly reduces the uncertainty in calculated polarizabilities in cases where the size of the local external electric field is small. By fitting electrostatic, polarization and dispersion properties of our water model based on quantum and/or combined QM/MM calculations, only a single model parameter (describing exchange repulsion) is left for empirical calibration. The resulting model performs well in describing relevant pure-liquid thermodynamic and transport properties, which illustrates the merit of our approach to minimize the number of free variables in our model.

Supersolidity of undercoordinated and hydrating water

Electrostatic polarization or molecular undercoordination endows the supersolidity by shortening and stiffening the H–O bond and lengthening and softening the O:H nonbond, deepening the O 1s energy level, and prolonging the photoelectron and phonon lifetime. The supersolid phase is less dense, viscoelastic, mechanically and thermally more stable, which offsets boundaries of structural phases and critical temperatures for phase transition of the coordination-resolved core–shell structured ice such as the ‘no man's land’ supercooling and superheating.

Effect of electrostatic polarization and bridging water on CDK2–ligand binding affinities calculated using a highly efficient interaction entropy method

A new highly efficient interaction entropy (IE) method combined with the polarized protein-specific charge (PPC) force field is employed to investigate the interaction mechanism of CDK2–ligand binding and the effect of the bridging water.