Structure of the benzene center dot center dot center dot ICI complex: A UVPES and ab initio molecular orbital study

Ammal, S Salai Cheettu and Ananthavel, SP and Venuvanalingam, P and Hegde, MS (1998) Structure of the benzene center dot center dot center dot ICI complex: A UVPES and ab initio molecular orbital study. In: journal of Physical Chemistry, 102 (03). pp. 532-536.

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Abstract

UVPES studies and ab initio and DFT computations have been done on the benzene...ICl complex; electron spectral data and computed orbital energies show that donor orbitals are stabilized and acceptor orbitals are destabilized due to complexation. Calculations predict an oblique structure for the complex in which the interacting site is a C=C bond center in the donor and iodine atom in the acceptor, in full agreement with earlier experimental reports. BSSE-corrected binding energies closely match the enthalpy of complexation reported, and the NBO analysis clearly reveals the involvement of the pi orbital of benzene and the sigma* orbital of ICl in the complex.

Item Type:	Journal Article
Publication:	journal of Physical Chemistry
Publisher:	American Chemical Society
Additional Information:	Copyright of this article belongs to American Chemical Society.
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	21 Dec 2009 08:56
Last Modified:	19 Sep 2010 05:27
URI:	http://eprints.iisc.ac.in/id/eprint/19308

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