Nature of Hydrogen Bonds and S center dot center dot center dot S Interactions in the L-Cystine Crystal

作者：Flores Huerta Anaid G; Tkatchenko Alexandre; Galvan Marcelo^*

来源：Journal of Physical Chemistry A, 2016, 120(24): 4223-4230.

DOI：10.1021/acs.jpca.6b03167

The intermolecular interactions that govern the stability of the L-cystine crystal were studied. This task is accomplished by using density-functional theory (DFT) with the generalized-gradient approximation (GGA) and including many-body dispersion (MBD) interactions. The strengths of the different interactions within the molecular crystal were obtained by a decomposition of the total interaction energy in two-, three-, and four body contributions. It was determined that most of the hydrogen bonds formed within the crystal are strong (13, 15, and 19 kcal/mol) and the van der Waals nature of the S S interaction is fully confirmed. Also, the presence of strong repulsive three-body contributions is determined. The results obtained support the idea of designing crystal growth inhibitors for this system in such a way that, when inserted in the crystal, they maintain the disulfide bridge environment but its capacity of generate hydrogen-bond networks is removed.

• 出版日期2016-6-23