August Kekulé
نویسندگان
چکیده
منابع مشابه
Kekulé Cells for Molecular Computation
The configurations of single and double bonds in polycyclic hydrocarbons are abstracted as Kekulé states of graphs. Sending a socalled soliton over an open channel between ports (external nodes) of the graph changes the Kekulé state and therewith the set of open channels in the graph. This switching behaviour is proposed as a basis for molecular computation. The proposal is highly speculative b...
متن کاملCoding and Ordering Kekulé Structures
The concept of numerical Kekulé structures is used for coding and ordering geometrical (standard) Kekulé structures of several classes of polycyclic conjugated molecules: catacondensed, pericondensed, and fully arenoid benzenoid hydrocarbons, thioarenoids, and [N]phenylenes. It is pointed out that the numerical Kekulé structures can be obtained for any class of polycyclic conjugated systems tha...
متن کاملNanotubes: Number of Kekulé Structures and Aromaticity
Carbon nanotubes (CNTs) are composed of cylindrical graphite sheets consisting of sp(2) carbons. Due to their structure CNTs are considered to be aromatic systems. In this work the number of Kekulé structures (K) in "armchair" CNTs was estimated by using the transfer matrix technique. All Kekulé structures of the cyclic variants of naphthalene and benzo[c]phenanthrene have been generated and th...
متن کاملInvariant Kekulé structures in fullerene graphs
Fullerene graphs are trivalent plane graphs with only hexagonal and pentagonal faces. They are often used to model large carbon molecules: each vertex represents a carbon atom and the edges represent chemical bonds. A totally symmetric Kekulé structure in a fullerene graph is a set of independent edges which is fixed by all symmetries of the fullerene and molecules with totally symmetric Kekulé...
متن کاملRole of Kekulé and Non-Kekulé Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study
We investigate the role of Kekulé and non-Kekulé structures in the radical character of alternant polycyclic aromatic hydrocarbons (PAHs) using thermally-assisted-occupation density functional theory (TAO-DFT), an efficient electronic structure method for the study of large ground-state systems with strong static correlation effects. Our results reveal that the studies of Kekulé and non-Kekulé ...
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ژورنال
عنوان ژورنال: Nature
سال: 1896
ISSN: 0028-0836,1476-4687
DOI: 10.1038/054297a0