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1 article(s) from Kirkova, Cristina V

Host–guest interactions between p-sulfonatocalix[4]arene and p-sulfonatothiacalix[4]arene and group IA, IIA and f-block metal cations: a DFT/SMD study

Valya K. Nikolova,
Cristina V. Kirkova,
Silvia E. Angelova and
Todor M. Dudev

Beilstein J. Org. Chem. 2019, 15, 1321–1330, doi:10.3762/bjoc.15.131

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Scheme 1: Schematic representation of the structures of p-sulfonatocalix[4]arene (C[4]A) and p-sulfonatothiac...

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Figure 1: Optimized structures of negatively charged C[4]A and TC[4]A, presented in two projections: (A) side...

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Figure 2: Optimized structures of C[4]A complexes with Na⁺, Mg²⁺ and La³⁺.

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Figure 3: Optimized structures of C[4]A complexes with Rb⁺, Sr²⁺ and Lu³⁺.

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Figure 4: Optimized structures of TC[4]A complexes with Na⁺, Mg²⁺ and La³⁺.

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Figure 5: Optimized structures of TC[4]A complexes with Rb⁺, Sr²⁺ and Lu³⁺.

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Figure 6: M062X/6-31G(d,p) optimized structures of the [La(H₂O)₉]³⁺ cation, C[4]A host and C[4]A complex with...

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Published 17 Jun 2019

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