Computational insight into excited states of the ring-opening radicals from the pyrolysis of furan biofuels.
TDDFT and CASPT2 calculations
electronic spectra
excited-state nonadiabatic dynamics
furan biofuels
radicals
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
05 04 2019
05 04 2019
Historique:
received:
02
04
2018
revised:
30
07
2018
accepted:
17
08
2018
pubmed:
10
10
2018
medline:
24
6
2020
entrez:
10
10
2018
Statut:
ppublish
Résumé
The low-lying valence excited states and Rydberg states of the radical species from the ring-opening reactions in pyrolysis of furan biofuels have been determined by extensive density functional theory and sophisticated wave function theory calculations. The radicals 1-C
Substances chimiques
Biofuels
0
Free Radicals
0
Furans
0
furan
UC0XV6A8N9
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
1057-1065Informations de copyright
© 2018 Wiley Periodicals, Inc.