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

Flores-Huerta, Anaid G.; Tkatchenko, Alexandre; Galván, Marcelo

doi:10.1021/acs.jpca.6b03167

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

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Tkatchenko, Alexandre
Theory, Fritz Haber Institute, Max Planck Society;

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Flores-Huerta, A. G., Tkatchenko, A., & Galván, M. (2016). Nature of Hydrogen Bonds and S···S Interactions in the L-Cystine Crystal. The Journal of Physical Chemistry A, 120(24), 4223-4230. doi:10.1021/acs.jpca.6b03167.

Cite as: https://hdl.handle.net/11858/00-001M-0000-002B-00ED-B

Abstract

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.