Theoretical Analysis of the Effect Provoked by Bromine-Addition on the Thermolysis and Chemiexcitation of a Model Dioxetanone

Table 1

S₀-T₁ energy gaps (E(S₀-T₁), in kcal mol⁻¹) and respective SOC values (SOC, in cm⁻¹), obtained with CASSCF(2,2)/LanL2DZ single point energy calculations on CAM-B3LYP/BS-1 structures.

	IVa	IVb	IVb	IVc	IVd
E(S0-T1)	2.9	3.2	11.4	11.4	10.8
SOC	5.3	6.1	7.5	8.6	11.5

obtained during the IRC calculations, corresponding to points of lower S₀-T₁ energy gaps: 2.5 kcal mol⁻¹ (at 0.32 amu^1/2 bohr) for IVa and 2.6 kcal mol⁻¹ (at 0.32 amu^1/2 bohr) for IVb.
state structures obtained with the QST3 method.