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

<div>(a) The optimized geometry of the colorless SP structure (H atoms are hidden for clarity) and (b) the optimized geometry of the TTT isomer (see Supplementary Materials (Tables  1 and 2), available online at <a href="http://dx.doi.org/10.1155/2016/6765805">http://dx.doi.org/10.1155/2016/6765805</a>, for detailed optimized geometry parameters of the SP/MC isomers in gas-phase and in water, ethanol, and toluene).</div>

International Journal of Photoenergy

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Figure 1: 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 

Figure 1 | 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 