On the energetic and geometric description of the interaction between the isonipecotic and 1,1-cylobutanedicarboxilic acids

• Published in: Journal of computational methods in sciences and engineering Vol. 12; no. 4-6; pp. 299 - 310
• Main Authors: Rojas, Alejandro, Seijas, Luis E., Belandria, Lusbely M., Almeida, Rafael
• Format: Journal Article
• Language: English
• Published: London, England SAGE Publications 01.01.2012
• Subjects: Bonding; Computation; Crystal structure; Crystallography; Hydrogen bonds; Mathematical analysis; Physical chemistry; Stabilization; supramolecular structure; Cocrystal; hydrogen bond
• ISSN: 1472-7978; 1875-8983
• DOI: 10.3233/JCM-2012-0417

Recently, multi component crystals composed of two or more molecules that form a unique crystalline structure having unique phase and properties, where its components are bond together via hydrogen bonds, have been the subject of great deal of attention, in particular those where aminoacids participate in their structure. In this work we have studied a system formed by the acids 1,1-cyclobutanedicarboxilic and isonipecotic. We have analyzed the HB-network present in the crystallographic system and compared it with that found computationally. Next, we have studied the energetic of the system and the factors that lead to its stabilization. Finally a comparison between the geometry of the crystallographic packing and that obtained from the computational calculations has been carried out, looking for an understanding of the elements that lead to the observed relative distribution and orientations of the participant molecules, i.e. to the special arrangement of the reported crystallographic structure.