dc.creatorGuerra, Cristian
dc.creatorRodríguez-Núñez, Yeray A.
dc.creatorEnsuncho, Adolfo E.
dc.date2024-06-19T04:54:50Z
dc.date2024-06-19T04:54:50Z
dc.date2024
dc.date.accessioned2024-07-17T21:08:56Z
dc.date.available2024-07-17T21:08:56Z
dc.identifier10.1002/cphc.202300655
dc.identifier14394235
dc.identifierhttps://hdl.handle.net/20.500.12728/11394
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/9508483
dc.descriptionThis investigation delves into the UV photodissociation of pivotal amino acids (Alanine, Glycine, Leucine, Proline, and Serine) at 213 nm, providing insights into triplet-state deactivation pathways. Utilizing a comprehensive approach involving time-dependent density functional calculations (TD-DFT), multi-configurational methods, and ab-initio molecular dynamics (AIMD) simulations, we scrutinize the excited electronic states (T1, T2, and S1) subsequent to 213 nm excitation. Our findings demonstrate that α-carbonyl C−C bond-breaking in triplet states exhibits markedly lower barriers than in singlet states (below 5.0 kcal mol−1). AIMD simulations corroborate the potential involvement of triplet states in amino acid fragmentation, underscoring the significance of accounting for these states in photochemistry. Chemical bonding analyses unveil distinctive patterns for S1 and T1 states, with the asymmetric redistribution of electron density characterizing the C−C breaking in triplet states, in contrast to the symmetric breaking observed in singlet states. This research complements recent experimental discoveries, enhancing our comprehension of amino acid reactions in the interstellar medium. © 2023 Wiley-VCH GmbH.
dc.descriptionAndrés Bello University, (DI-05-23/REG)
dc.formatapplication/pdf
dc.languageen
dc.publisherJohn Wiley and Sons Inc
dc.subjectamino acids
dc.subjectC−C breaking
dc.subjectphotodissociation
dc.subjectphotolysis
dc.subjecttriplet-state
dc.titleRole of Triplet States in the Photolysis of Proteogenic Amino Acids
dc.typeArticle


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