Research Papers in Physics and Astronomy

 

Date of this Version

2008

Citation

Published in Journal of Physical Chemistry A 2008, 112, pp 4106-4113

doi:10.1021/jp7109143

Comments

Copyright © 2008 American Chemical Society. Used by permission

Abstract

The temporary anion states of trimethyl phosphate and several compounds bearing the P=O group were explored using electron transmission spectroscopy and ab initio calculations to determine if these states have the characteristics of the π* resonances usually associated with multiple bonds. No evidence was found for this in (CH3O)3PO and, by extension, we do not expect them to appear in the phosphate group of DNA. Cl3PO, however, does display such characteristics to some extent, and we show that they arise from the spatial properties of the π* (P-Cl) orbitals rather than from multiple PO bonding. A novel computational means to explore effects due to the relative size of a molecular orbital and that of the angular momentum barrier responsible for confining the additional electron is presented

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