Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? I. Comparison of Lattice Energies was written by Issa, Nizar;Karamertzanis, Panagiotis G.;Welch, Gareth W. A.;Price, Sarah L.. And the article was included in Crystal Growth & Design in 2009.Recommanded Product: 2,5-Di(pyridin-4-yl)-1,3,4-oxadiazole This article mentions the following:
A cocrystal is only expected to form if it is thermodynamically more stable than the crystals of its components. To test whether this can be predicted with a current computational methodol., we compare the lattice energies of 12 cocrystals of 4-aminobenzoic acid, 8 of succinic acid and 6 of caffeine, with the sums of the lattice energies of their components. These three mols. were chosen for their potential use in pharmaceutical cocrystals and because they had sufficient determinations of cocrystals and corresponding partner crystal structures in the Cambridge Structural Database. The lattice energies were evaluated using anisotropic intermol. atom-atom potentials, with the electrostatic model and the intramol. energy penalty for changes in specified torsion angles derived from ab initio calculations on the isolated mols. The majority of the cocrystals are calculated to be more stable than their components, but the energy difference is only large in a few of the cases where the partner mol. cannot hydrogen bond to itself. More typically, the cocrystal stabilization is comparable to polymorphic energy differences and some of the specifically identified errors in the computational modeling. The cocrystals will be more stable relative to the observed disordered structures of caffeine and the kinetically preferred polymorph of 4-aminobenzoic acid, highlighting kinetic factors that may be involved in cocrystal formation. Overall, it appears that cocrystal formation should generally be predictable by comparing the relative stability of the most stable cocrystal and its pure components found on the computed crystal energy landscapes, but this is often very demanding of the accuracy of the method used to calculate the crystal energy. In the experiment, the researchers used many compounds, for example, 2,5-Di(pyridin-4-yl)-1,3,4-oxadiazole (cas: 15420-02-7Recommanded Product: 2,5-Di(pyridin-4-yl)-1,3,4-oxadiazole).
2,5-Di(pyridin-4-yl)-1,3,4-oxadiazole (cas: 15420-02-7) belongs to pyridine derivatives. Pyridine has a dipole moment and a weaker resonant stabilization than benzene (resonance energy 117 kJ·mol−1 in pyridine vs. 150 kJ·mol−1 in benzene). Many analogues of pyridine are known where N is replaced by other heteroatoms . Substitution of one C–H in pyridine with a second N gives rise to the diazine heterocycles (C4H4N2), with the names pyridazine, pyrimidine, and pyrazine.Recommanded Product: 2,5-Di(pyridin-4-yl)-1,3,4-oxadiazole