How Does Pseudo-Jahn-Teller Effect Induce the Photoprotective Potential of Curcumin?
DFT
electron transitions
molecular symmetry
natural compounds
tautomers
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
25 Mar 2023
25 Mar 2023
Historique:
received:
22
02
2023
revised:
15
03
2023
accepted:
22
03
2023
medline:
14
4
2023
entrez:
13
4
2023
pubmed:
14
4
2023
Statut:
epublish
Résumé
In this paper, the molecular and electronic structure of curcumin is studied. High-symmetric gas-phase tautomers and their deprotonated forms in various symmetry groups are identified. The stability of lower-symmetry structures was explained by using the Pseudo-Jahn-Teller (PJT) effect. This effect leads to stable structures of different symmetries for the neutral enol and keto forms. The presented analysis demonstrated the potential significance of the PJT effect, which may modulate the setting of electronic and vibrational (vibronic) energy levels upon photodynamic processes. The PJT effect may rationalize the photoprotection action and activity of naturally occurring symmetric dyes.
Identifiants
pubmed: 37049707
pii: molecules28072946
doi: 10.3390/molecules28072946
pmc: PMC10096455
pii:
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : Slovak Research and Development Agency
ID : APVV-19-0024 and APVV-20-0213
Organisme : Scientific Grant Agency of the Ministry of Education, Science, Research, and Sport of the Slovak Republic VEGA
ID : 1/0461/21 and 1/0139/20
Organisme : Operational Program Integrated Infrastructure
ID : 313021BXZ1
Organisme : Ministry of Education, Science, Research, and Sport of the Slovak Republic
ID : Excellent research teams
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