DFT and local MP2 study of switching process in a pH controllable molecular “shuttle”

Fomine, Serguei; Guadarrama, Patricia; Zolotukhin, Mikhail G.

doi:10.1002/qua.21206

Cited by 2 publications

(1 citation statement)

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“…Among these structures, pseudorotaxanes and rotaxanes, comprising a dumbbell‐shaped thread and macrocycle molecule components, have received considerable attention . Various noncovalent interactions are responsible for joining the macrocycle and thread . Changes in the external environment (eg, ion coordination, redox, and pH) will trigger the relative motion of the macrocycle based on the perturbation of noncovalent interactions .…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigation of a cation‐controllable molecular shuttle of tetracationic cyclophane

Liang

Zheng

Wang

et al. 2019

J of Physical Organic Chem

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An ion-controllable molecular switch comprising a tetracationic cyclophane (CBPQT 4+ ) macroring bound to [2]pseudorotaxanes has been investigated by density functional theory. The role of noncovalent interactions has been assessed with the reduced density gradient method and binding energies. Moreover, the natural bond orbital is used to evaluate the strength of hydrogen bonding, π-π and cation-π interactions. The electrostatic repulsions between the bound K + ion and tetracationic cyclophane were also calculated. The theoretical calculations confirmed that the 18-crown-6 derivative containing a 1,5-dioxynaphthalene residue station exhibits the strongest binding interaction, and the hydrogen bond and electrostatic forces are prevalent at all stations.These calculated results are in agreement with the hypothesis proposed by Stoddart.

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Section: Introductionmentioning

confidence: 99%