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International Journal of Photoenergy
Volume 2016, Article ID 6765805, 9 pages
Research Article

A New Approach for Studying Bond Rupture/Closure of a Spiro Benzopyran Photochromic Material: Reactivity Descriptors Derived from Frontier Orbitals and DFT Computed Electrostatic Potential Energy Surface Maps

Nano-Photochemistry and Solarchemistry Labs, Department of Chemistry, Faculty of Science, Ain Shams University, Abbassia, Cairo 11566, Egypt

Received 1 November 2015; Revised 27 January 2016; Accepted 11 February 2016

Academic Editor: Mark van Der Auweraer

Copyright © 2016 M. S. A. Abdel-Mottaleb and Sarah N. Ali. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Supplementary Material

The supplementary materials summarized in Tables 1 and 2 contain detailed computed optimized geometry parameters of the SP/MC isomers in gas-phase and in water, ethanol, and toluene solvents.

  1. Supplementary Tables