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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.

Authors :
Luger, Peter
Dittrich, Birger
Source :
Zeitschrift für Naturforschung B: A Journal of Chemical Sciences; Sep2022, Vol. 77 Issue 9, p633-641, 9p
Publication Year :
2022

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. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
09320776
Volume :
77
Issue :
9
Database :
Complementary Index
Journal :
Zeitschrift für Naturforschung B: A Journal of Chemical Sciences
Publication Type :
Academic Journal
Accession number :
158816235
Full Text :
https://doi.org/10.1515/znb-2022-0067