On the aromatic stabilization energy of the 4N π electron pyrene

The aromatic stabilization energy (ASE) of pyrene, evaluated with both isodesmic equation and ab initio valence bond (VB) theory-based block localized wavefunction (BLW) methods, gives consistent results (ca 74 kcal/mol). Biphenyl, phenanthrene and benzene, evaluated similarly, all have essentially...

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Bibliographic Details
Published in:	Molecular physics Vol. 107; no. 8-12; pp. 1177 - 1186
Main Authors:	Wu, J.I., Dobrowolski, M.A., Cyrański, M.K., Merner, B.L., Bodwell, G.J., Mo, Y., Schleyer, P.v.R.
Format:	Journal Article
Language:	English
Published:	Taylor & Francis Group 20-04-2009 Taylor & Francis
Subjects:	aromatic stabilization energy block-localized wavefunction extra cyclic resonance energy Pauling-Wheland resonance energy pyrene Physical Sciences
Online Access:	Get full text
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Summary:	The aromatic stabilization energy (ASE) of pyrene, evaluated with both isodesmic equation and ab initio valence bond (VB) theory-based block localized wavefunction (BLW) methods, gives consistent results (ca 74 kcal/mol). Biphenyl, phenanthrene and benzene, evaluated similarly, all have essentially the same ASEs per ring carbon. The aromaticity of pyrene is not diminished because of its 4n π electron count.
ISSN:	0026-8976 1362-3028
DOI:	10.1080/00268970902784918