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

被引：0
|
作者：
Luger, Peter [1 ]
Dittrich, Birger [2 ]
机构：
[1] Free Univ Berlin, Inst Chem & Biochem, Anorgan Chem, Fabeckstrae 36a, D-14195 Berlin, Germany
[2] Univ Zurich, Math Nat Wissensch Fak, Winterthurerstr 190, CH-8057 Zurich, Switzerland
来源：
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES | 2022年 / 77卷 / 09期
关键词：
electron density; invariom formalism; macrolide antibiotic; valinomycin; EXPERIMENTAL CHARGE-DENSITY; MOLECULAR-STRUCTURE; HIRSHFELD SURFACES; INVARIOM; TRANSPORT;
D O I：
10.1515/znb-2022-0067
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
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.
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页码：633 / 641
页数：9
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