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

Table 2

Computed spectroscopic characteristics of the SP/MC isomers and MOs involved in the CI transitions.

Excited state	Closed form (SP)	Open form (CCC)	Open form (TTC)	Open form (TTT)
	λ, eV, nm ()	λ, eV, nm ()	λ, eV, nm ()	λ, eV, nm ()
	MOs involved	MOs involved	MOs involved	MOs involved
1	2.672, 464.0 (0.011)	1.737, 713.9 (0.075)	1.716, 722.4 (0.029)	1.805, 686.9 (0.039)
	93 94	93 94	92 94	92 94
		93 95	93 94	93 94
2	3.483, 356.0 (0.025)	2.252, 550.5 (0.031)	2.096, 591.5 (0.234)	2.015, 615.2 (0.245)
	93 95	91 94	92 94	92 94
		92 94	93 94	93 94
		93 94	93 95	93 96
		93 95
3	3.594, 345.01 (0.0001)	2.474, 501.2 (0.364)	2.378, 521.2 (0.004)	2.267, 546.8 (0.008)
	89 94	92 94	90 94	90 94
		93 94	91 94	91 94
		93 95
4	3.691, 335.9 (0.194)	2.778, 446.3 (0.017)	2.806, 441.7 (0.152)	2.716, 456.4 (0.117)
	91 94	91 94	90 94	90 94
	92 94	92 94	92 95	93 94
		92 95	92 96	93 95
			93 94	93 96
			93 95
5	3.850, 321.9 (0.036)	3.056, 405.7 (0.011)	2.810, 441.2 (0.004)	2.782, 445.6 (0.034)
	90 94	90 94	90 94	90 94
	91 94	90 95	91 94	91 94
	92 94	91 94	92 94	92 96
	92 95	92 95	92 95	93 96