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Journals and Conferences
Nucleus-independent chemical shifts (NICS) have been used extensively for the identification of aromaticity properties of molecules, ions, intermediates, and transition states since their introduction in 1996 by Schleyer et al. Initially, probes (bq's) were placed at the centers of systems (NICS(0)) and later, 1A above the molecular planes (NICS(1)).… (More)
Aromaticity has been a basic concept in chemistry for many years, yet it is poorly understood. This Feature Article introduces some questions regarding the concept, describes major paradigms in the field, and emphasizes the contradictions and paradoxes between these paradigms, and between different measures of aromaticity.
Cyclopentadiene derivatives with electronegative (F, Cl) or electropositive (H(3)Si, Me(3)Si) bis-5,5-substituents were studied at the B3LYP/6-311G* level of theory. It was found that there is no special stabilization or destabilization for any of the derivatives; the energetic effects that were previously attributed to aromatic stabilization or… (More)
[structure: see text] The parent and dipropyl-substituted anti (1a,b) and syn doublebent (2a,b) phenylenes have been assembled by CpCo-catalyzed double cyclization of regiospecifically constructed appropriate hexaynes. (1)H NMR, NICS, and an X-ray structural analysis of 1a reflect the aromatizing effect of double angular fusion on the central ring of the… (More)
Localized benzene derivatives can be separated into two classes, one that retains large diamagnetic ring currents and a second that loses the diamagnetic ring current. Energetic criteria and NICS scan are used to evaluate the nature of the two classes. Hückel-type treatment, MO analysis, and comparison to model compounds suggest that there is no connection… (More)
The reactivity of the double-stranded hydrocarbon cycle with two ether bridges (1) toward iodotrimethylsilane (TMSI) was investigated in some detail. The carbon skeleton of cycle 1 resembles the belt region of a C84 fullerene which makes it a potential precursor to the long sought after fully aromatic derivative. Upon exposure to TMSI, cycle 1 undergoes a… (More)
[reaction: see text] The total synthesis of C(3)(h)-symmetric phenylene has been accomplished by triple cobalt-catalyzed cycloisomerization of an appropriate nonayne. Its spectral data are in accord with the expectations for a triply angularly fused system, but its calculated heat of formation suggests the presence of a destabilizing sigma effect… (More)
This review describes the current state of magnetic criteria of aromaticity. The introduction contains the fundamentals of ring currents in aromatic and antiaromatic systems, followed by a brief description of experimental and computational tools: NMR, diamagnetic susceptibility exaltation, current density analyses (CDA) and nucleus independent chemical… (More)
The zinc-catalyzed addition of various alkynes to acylsilanes followed by a Zn-Brook rearrangement and either the Zn-ene-allene or Zn-yne-allene cyclization led to the enantio- and diastereoselective formation of carbocycles in a single-pot operation.