Properties of the correlated electronic states of pyrene and hydrogenated pyrene

Chakrabarti, Aparna and Anusooya, Y and Ramasesha, S (1996) Properties of the correlated electronic states of pyrene and hydrogenated pyrene. In: Molecular Physics, 89 (04). pp. 1019-1032.

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Abstract

Approximate calculations are reported on pyrene within the PPP model Hamiltonian using a novel restricted CI scheme which employs both molecular orbital and valence bond techniques. Also reported are detailed full CI results of the PPP model on 2,7-dihydropyrene obtained using the valence bond method. Spectral studies, charge and spin density calculations in ground and excited states, and ring current calculations in the ground state of the molecules are presented. In pyrene, the calculated excitation energies are in good agreement with experiment. The closed structure pi-conjugated molecule pyrene appears to show smaller distortions from the ground state geometry compared with the open structure pi-conjugated molecule 2,7-dihydropyrene. The ground state equilibrium structure of 2,7-dihydropyrene can be viewed as two hexatriene molecules connected by a vinyl crosslink, as is evident from bond order and ring current calculations. This is consistent with the only Kekule resonant structure possible for this molecule.

Item Type:	Journal Article
Publication:	Molecular Physics
Publisher:	Taylor & Francis
Additional Information:	Copyright of this article belongs to Taylor & Francis.
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	12 Jan 2010 11:06
Last Modified:	19 Sep 2010 05:27
URI:	http://eprints.iisc.ac.in/id/eprint/19219

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