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Triplet versus singlet chemiexcitation mechanism in dioxetanone : a CASSCF/CASPT2 study
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- Francés-Monerris, Antonio (author)
- Uppsala universitet,Teoretisk kemi,Univ Valencia, Inst Ciencia Mol, POB 22085, Valencia 46071, Spain.
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- Fernández Galván, Ignacio, 1977- (author)
- Uppsala universitet,Teoretisk kemi
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- Lindh, Roland, 1958- (author)
- Uppsala universitet,Teoretisk kemi
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- (creator_code:org_t)
- 2017-05-15
- 2017
- English.
- In: Theoretical Chemistry accounts. - : Springer Science and Business Media LLC. - 1432-881X .- 1432-2234. ; 136:6
- Journal article (peer-reviewed)
Abstract
Subject headings
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- Chemiluminescence is a fundamental process of chemistry consisting in the conversion of chemical energy stored in chemical bonds into light. It is used by nature and by man-made technology, being especially relevant in chemical analysis. The understanding of the phenomenon strongly relies in the study of peroxide models such as 1,2-dioxetanones. In the present contribution, the singlet S2 and the triplet T2 potential energy surfaces of the unimolecular decomposition of 1,2-dioxetanone have been mapped along the O-O and C-C bond coordinates on the grounds of the multiconfigurational CASPT2//CASSCF approach. Results confirm the energy degeneracy between T2, T1, S1, and S0 at the TS region, whereas S2 is unambiguously predicted at higher energies. Triplet-state population is also supported by the spin-orbit couplings between the singlet and triplet states partaking in the process. In particular, the first-principle calculations show that decomposition along the T2 state is a competitive process, having a small (similar to 3 kcal/mol) energy barrier from the ground-state TS structure. The present findings can explain the higher quantum yield of triplet-state population with respect to the excited singlet states recorded experimentally for the uni-molecular decomposition of 1,2-dioxetanone models.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- Quantum chemistry
- Excited states
- CASSCF/CASPT2
- Chemiluminescence
- Dioxetanone decomposition
- Triplet states
Publication and Content Type
- ref (subject category)
- art (subject category)
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