Highly conjugated systems with pedal motion in uranyl crotonate compounds with 1,2-bis(4-pyridyl)ethylene as a neutral ligand or a counter cation

Savchenkov, Anton V.; Вологжанина, Анна В.; Pushkin, D. V.; Сережкина, Л. Б.; Сережкин, В. Н.

doi:10.1016/j.ica.2019.119089

Cited by 3 publications

(2 citation statements)

References 68 publications

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“…Uranium element has coordination number and coordination mode that other elements do not have. Therefore, it shows many superior coordination properties, which provide infinite possibilities for the rational design of uranium complexes and coordination polymers [3,4].…”

Section: Introductionmentioning

confidence: 99%

Probing into complexation and separation of chiral‐at‐uranium complex to chiral sulphur enantiomers R/S‐ethiproles

Xiao

et al. 2023

Applied Organom Chemis

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Chiral pesticides R/S-ethiproles(R/S-EPLs) have different biotoxicity. Due to the difficulty in the separation of chiral sulphur enantiomers, it is of great significance to study the selective recognition and separation of chiral sulphur enantiomers R/S-ethiproles. Based on DFT method, we theoretically designed a novel asymmetrical ligand of 4-amino-6-(9-[5-hydroxy-1H-indol-6-yl]-4,7-dimethoxy-1,10-phenanthrolin-2-yl)-1H-indol-5-ol (AHPIL). Then we further constructed the chiral-at-uranium complex, namely, Uranyl-AHPIL, to recognize and separate the enantiomers R/S-EPLs. Various analyses, including electrostatic potential (ESP), molecular geometric structures, Mayer bond order (MBO), electron density difference diagram (EDDM), independent gradient model based on Hirschfield partition (IGMH), quantum theory of atoms in molecules (QTAIM), molecular orbitals, the extended transition state-natural orbitals for chemical valence (ETS-NOCV), hard-soft acid-base (HSAB), relaxed force constants (RFCs) and binding free energy, furthermore unravelled the selective complexation and chiral separation ability of Uranyl-AHPIL receptor to R/S-EPLs guests. The results all indicated that the novel ligand could coordinate with uranyl to form a stable chiral-at-uranium complex, which more inclined selectively to bind with R/S-EPLs through thiyl oxygen O 22 , and its complexation ability to S-EPL was much greater than to R-EPL. In solvents water, acetone, dichloromethane, benzene, cyclohexane and in gas phase, the separation factors of Uranyl-AHPIL towards R/S-EPL were in range of 189-633, and the enantioselectivity coefficients were all above 99%. These results provide a theoretical guidance for the complexation and separation of chiral pesticides and at the same time offer a new reference for the design of actinide complexes.

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Section: Introductionmentioning

confidence: 99%

Probing into complexation and separation of chiral‐at‐uranium complex to chiral sulphur enantiomers R/S‐ethiproles

Xiao

et al. 2023

Applied Organom Chemis

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“…Cocrystallization, a process of synthesizing multicomponent solids based on well-defined supramolecular interactions, , has gained an immense amount of interest and importance in the past two decades. − The use of crystal engineering to design cocrystals by modifying the molecular components (e.g., coformers), noncovalent interactions, and, ultimately, solid-state properties, continues to be an ongoing area of research for materials scientists. − Incorporating functionalities that impart specific behaviors to the overall solid can be useful for enhancing physicochemical behaviors. Noncovalent interactions, specifically hydrogen bonds, are one of the most frequently employed interactions in crystal engineering and cocrystallization because of their strength and directionality.…”

Section: Introductionmentioning

confidence: 99%

Impact of Torsional and Conformational Flexibility on Pedal Motion and Thermal Expansion in Pyridyl Bisimine Cocrystals

Juneja

Unruh

George

et al. 2022

Crystal Growth & Design

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The impact of intermolecular interactions and molecular motion on solid-state properties is an active field of interest for chemists and materials scientists. For example, cocrystallization has been shown to modify and/or enhance the solid-state behaviors of a molecule when compared to the single-component solid. Here, we describe a series of cocrystals containing bis(pyridin-4-ylmethylene)benzene-1,4-diamine (BPDI) and ditopic or tritopic hydrogen-bond-donor molecules that are conformationally flexible. The components in all the cocrystals self-assemble through hydroxyl-pyridine heterosynthons to afford one-dimensional chains due to the conformations of the donor molecules. BPDI is torsionally flexible, and in cocrystals with ditopic hydrogen-bond donors, the molecule is almost planar, whereas in cocrystals with tritopic hydrogen-bond donors, BPDI is significantly twisted. This twisting in BPDI affects crystal packing and affords higher thermal expansion coefficients. Cocrystallization of BPDI with resveratrol, another torsionally flexible molecule, induces molecular pedal motion in BPDI and results in larger expansion behavior in the cocrystal.

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Solid-state behaviors of imines: colossal biaxial positive thermal expansion, motion capability, and phase transitions

et al. 2021

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Highly conjugated systems with pedal motion in uranyl crotonate compounds with 1,2-bis(4-pyridyl)ethylene as a neutral ligand or a counter cation

Cited by 3 publications

References 68 publications

Probing into complexation and separation of chiral‐at‐uranium complex to chiral sulphur enantiomers R/S‐ethiproles

Probing into complexation and separation of chiral‐at‐uranium complex to chiral sulphur enantiomers R/S‐ethiproles

Impact of Torsional and Conformational Flexibility on Pedal Motion and Thermal Expansion in Pyridyl Bisimine Cocrystals

Solid-state behaviors of imines: colossal biaxial positive thermal expansion, motion capability, and phase transitions

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