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A Note on the Substitution Reaction Network of Azines

Anirban Panda ; Department of Marine Science, Texas A&M University at Galveston, Texas, 77553, USA Department of Chemistry, J. K. College, Purulia, Purulia, West Bengal, 723101, India

Puni tekst: engleski pdf 2.219 Kb

str. 545-553

preuzimanja: 749



A total of 13 different azines derived from successive substitution of ring −CH− of benzene by
N atoms is investigated. All the species are placed in different nodes of the substitution-reaction network
diagram (Hasse-diagram), following the substitution pattern. The ground-state ab-initio total energies and
corresponding internal energies of all the 13 species are computed. All these energies along with the
aromaticity index NICS(0) values, from the literature, are noted to follow a partial ordering. The total energies,
associated internal energies, and NICS(0) values are systematically analyzed by the “poset average”
method, the cluster-expansion method, and the least-square method. We also utilize the cluster expansion
method and “splinoid model” to predict densities and refractive indices of six azines for which
experimental data are unavailable. Results obtained from both the methods agree well with each other and
with that obtained from standard software methods. A very good agreement between the computed results
and that determined from our analysis supports the idea of considering “partial ordering” as a new chapter
in stereo-chemistry.(doi: 10.5562/cca2321)

Ključne riječi

azines, substitution reaction network, partially ordered set or poset, poset-average method, cluster expansion method, splinoid method

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