Electron density of the 1:2 complex of valinomycin with calcium triflate observed in crystals of the composition (valinomycin)Ca2(OTf)4(THF)5(H2O)4
Author:
Luger Peter1, Dittrich Birger2
Affiliation:
1. Institut für Chemie und Biochemie, Anorganische Chemie, Freie Universität Berlin , Fabeckstraße 36a, D-14195 Berlin , Germany 2. Mathematisch Naturwissenschaftliche Fakultät , Universität Zürich , Winterthurerstraße 190, CH-8057 Zürich , Switzerland
Abstract
Abstract
The electron density of a 1:2 complex of valinomycin with calcium triflate consisting of 10 substructures and a total of 279 atoms was examined using the invariom formalism. In addition to geometric properties, sites and strengths of hydrogen bonds were identified from bond topological properties and from electron density concentrations mapped onto Hirshfeld surfaces. In contrast to free valinomycin and corresponding complexes with potassium the hydrogen bonds are all intermolecular and evenly distributed over the complex. A series of electrostatic potential (ESP) surfaces show the mutual influence in the ensemble of this high Z′ structure.
Publisher
Walter de Gruyter GmbH
Subject
General Chemistry
Reference31 articles.
1. Fong, C. W. Int. J. Comput. Biol. Drug Des. 2016, 9, 228–246. 2. Wu, C. Y., Jan, J. T., Ma, S. H., Kuo, C. J., Juan, H. F., Cheng, Y. S. E., Hsu, H. H., Huang, H. C., Wu, D., Brik, A., Liang, F. S., Liu, R. S., Fang, J. M., Chen, S. T., Liang, P. H., Wong, C. H. Proc. Natl. Acad. Sci. U. S. A. 2004, 101, 10012–10017; https://doi.org/10.1073/pnas.0403596101. 3. Groom, C. R., Bruno, I. J., Lightfood, M. P., Ward, S. C. Acta Crystallogr. 2016, B72, 171–179. 4. Pinkerton, M., Steinrauf, L. K., Dawkins, P. Biochem. Biophys. Res. Commun. 1969, 35, 512–518; https://doi.org/10.1016/0006-291x(69)90376-3. 5. Karle, I. L. J. Am. Chem. Soc. 1975, 97, 4379–4386; https://doi.org/10.1021/ja00848a041.
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