Photochemical Relaxation Pathways of 9 H-8-Azaguanine and 8 H-8-Azaguanine.
Journal
The journal of physical chemistry. A
ISSN: 1520-5215
Titre abrégé: J Phys Chem A
Pays: United States
ID NLM: 9890903
Informations de publication
Date de publication:
11 Apr 2019
11 Apr 2019
Historique:
pubmed:
23
3
2019
medline:
23
3
2019
entrez:
23
3
2019
Statut:
ppublish
Résumé
The photochemical reaction path approach, the MS-CASPT2 quantum-chemical method, and double-ζ basis sets (cc-pVDZ) were used to study 9 H-8-azaguanine and 8 H-8-azaguanine relaxation pathways. Several potential energy hypersurfaces were characterized by means of equilibrium geometries, surface crossings (conical intersections and singlet-triplet intersystem crossings), minimum energy paths, and linear interpolation in internal coordinates. The 9 H-8-azaguanine main photochemical event begins with the direct population of the
Identifiants
pubmed: 30901221
doi: 10.1021/acs.jpca.9b01397
doi:
Types de publication
Journal Article
Langues
eng