Journal ArticleDOI
The structure of microsolvated benzene derivatives and the role of aromatic substituents.
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This article is published in Chemical Reviews.The article was published on 2000-11-08. It has received 283 citations till now.read more
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Journal ArticleDOI
Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems.
TL;DR: The presence of substituents on the aromatic ring, irrespective of their electron withdrawing or donating nature, leads to an increase in the binding energy, and the displaced-stacked conformations are more stabilized than the T-shaped conformers, which explains the wide prevalence of displaced stacked structures in organic crystals.
Journal ArticleDOI
Molecular aspects of halide ion hydration: the cluster approach.
TL;DR: This review provides a historical context for the understanding of the hydration shell surrounding halide ions and illustrates how the cluster systems can be used, in combination with theory, to elucidate the behavior of water molecules in direct contact with the anion.
Journal ArticleDOI
Comprehensive Energy Analysis for Various Types of π-Interaction.
TL;DR: The π(+)-π(D) complexes are found to be distinctly different from the π-π complexes and the non-π organic or metallic cation-π complex, while both complexes have similar percentage contributions from electrostatic and exchange energy components.
Journal ArticleDOI
Structure–property–performance relationships of sulfonated poly(arylene ether sulfone)s as a polymer electrolyte for fuel cell applications
TL;DR: In this paper, the structure-property-performance relationship of directly copolymerized sulfonated polysulfone polymer electrolyte membranes was investigated and rationalized for fuel cell performance.
Journal ArticleDOI
Olefinic vs. aromatic pi-H interaction: a theoretical investigation of the nature of interaction of first-row hydrides with ethene and benzene.
TL;DR: The results indicate that the strength of the pi-H interaction is enhanced as one progresses from CH(4) to HF, and both electrostatic and inductive energies are important in the description of the aromatic pi-h interaction.
References
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Journal ArticleDOI
Organic Fluorine Hardly Ever Accepts Hydrogen Bonds
Jack D. Dunitz,Robin Taylor +1 more
TL;DR: This article showed that covalently bound fluorine hardly ever acts as a hydrogen-bond acceptor, which is in accord with results of other physicochemical studies and with the physical properties of fluorinated organic compounds.
Journal ArticleDOI
Carbon nanotubes as long ballistic conductors
TL;DR: In this paper, it was shown that conduction electrons in armchair nanotubes experience an effective disorder averaged over the tube's circumference, leading to electron mean free paths that increase with nanotube diameter.
Journal ArticleDOI
Ab initio studies of cyclic water clusters (H2O)n, n=1–6. I. Optimal structures and vibrational spectra
TL;DR: In this article, the optimal structures and harmonic vibrational frequencies of cyclic water clusters, (H2O)n, have been determined at the Hartree-Fock and second order perturbation theory (for n=2-4) levels of theory with an augmented correlation consistent double zeta basis set.
Journal ArticleDOI
Amino-aromatic interactions in proteins
TL;DR: Positively charged or δ(+) amino groups of lysine, arginine, asparagine, glutamine and histidine are preferentially located within 6 Å of the ring centroids of phenylalanine, tyrosine and trytophan, where they make van der Waals' contact with theδ(−) π‐electrons and avoid the δ(* ring edge.
Journal ArticleDOI
Aromatic rings act as hydrogen bond acceptors
Michael Levitt,Max F. Perutz +1 more
TL;DR: It is of interest that the aromatic hydrogen bond arises from small partial charges centred on the ring carbon and hydrogen atoms: there is no need to consider delocalized electrons.