Journal ArticleDOI
The magnitude of [C-H...O] hydrogen bonding in molecular and supramolecular assemblies.
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Ab initio calculations at the MP2/6-311++G** level on model systems (N-methylpyridinium complexes of dimethyl ether and dimethyl phosphate anion) provide quantitative measures of the large stabilization energies that arise from [C-H...O] contacts in charged systems.Abstract:
Ab initio calculations at the MP2/6-311++G** level on model systems (N-methylpyridinium complexes of dimethyl ether and dimethyl phosphate anion) provide quantitative measures of the large stabilization energies that arise from [C-H...O] contacts in charged systems. These attractive interactions control (i) the self-assembly of bipyridinium-based catenanes and rotaxanes in solution, (ii) the self-organization of left-handed Z-DNA with alternating [dC-dG] sequences in the solid state, and (iii) the binding of pyridinium derivatives with single- and double-stranded DNA. Slightly attractive interactions occur between the donor ether and phosphate moieties and a neutral pyridine molecule in the gas phase. Electrostatic potential and solvation calculations demonstrate that [C-H...O] interactions which involve a cationic [C-H] donor are dominated by electrostatic terms.read more
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Hydrogen bonding in the electronic excited state.
Guangjiu Zhao,Ke-Li Han +1 more
TL;DR: The electronic excited-state hydrogen-bonding dynamics, which are predominantly determined by the vibrational motions of the hydrogen donor and acceptor groups, generally occur on ultrafast time scales of hundreds of femtoseconds as mentioned in this paper.
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Binding Mechanisms in Supramolecular Complexes
TL;DR: The aim of this Review is to describe the crucial interaction mechanisms in context, and thus classify the entire subject of supramolecular chemistry.
Journal Article
Hydrogen Bonding in the Electronic Excited State
Guangjiu Zhao,Ke-Li Han +1 more
TL;DR: The research expands the understanding of the nature of hydrogen bonding by delineating the interaction between hydrogen bonds and photons, thereby providing a basis for excited-state hydrogen bonding studies in photophysics, photochemistry, and photobiology.
Journal ArticleDOI
Exchange-biased quantum tunnelling in a supramolecular dimer of single-molecule magnets
TL;DR: A supramolecular SMM dimer in which antiferromagnetic coupling between the two components results in quantum behaviour different from that of the individual SMMs, suggesting a means of tuning the quantum tunnelling of magnetization in SMMs.
Journal ArticleDOI
Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing
TL;DR: A molecular dynamics trajectory is presented that captures the molecular processes involved in the freezing of pure water and finds that ice nucleation occurs once a sufficient number of relatively long-lived hydrogen bonds develop spontaneously at the same location to form a fairly compact initial nucleus.
References
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TL;DR: In this paper, the authors provide a flavor of how self-assembly operates in natural systems and can be harnessed in unnatural ones by utilizing inter-actions as diverse as aromatic π-π stacking and metal-ligand coordination for the information source for assembly processes.