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

Issue title: III Congress of Theoretical and Computational Physical Chemistry, 2–4 December 2010, Altos de Pipe, Caracas, Venezuela

Guest editors: Humberto Soscunxy, Fernando Ruettez and Anibal Sierraltaz

Article type: Research Article

Authors: Rojas, Alejandro^a | Seijas, Luis E.^b | Belandria, Lusbely M.^b | Almeida, Rafael^{a; *}

Affiliations: [a] Laboratorio de Procesos Dinámicos en Química, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, Venezuela | [b] Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, Venezuela | [x] Centro Tecnológico, Instituto Venezolano de Investigaciones Científicas, IVIC, Caracas, Venezuela | [y] Departamento de Química, Facultad Experimental de Ciencias, La Universidad del Zulia LUZ, Maracaibo, Venezuela | [z] Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Caracas, Venezuela

Correspondence: [*] Corresponding author: Rafael Almeida, Laboratorio de Procesos Dinámicos en Química, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101, Venezuela. E-mail: [email protected].

Abstract: 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.

Keywords: Cocrystal, hydrogen bond, supramolecular structure

DOI: 10.3233/JCM-2012-0417

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 12, no. 4-6, pp. 299-310, 2012