- -

DFT Study on the Cycloreversion of Thietane Radical Cations

RiuNet: Institutional repository of the Polithecnic University of Valencia

Share/Send to

Cited by

Statistics

DFT Study on the Cycloreversion of Thietane Radical Cations

Show full item record

Domingo, LR.; Pérez Ruiz, R.; Arguello, JE.; Miranda Alonso, MÁ. (2011). DFT Study on the Cycloreversion of Thietane Radical Cations. Journal of Physical Chemistry A. 115(21):5443-5448. doi:10.1021/jp200177a

Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10251/60926

Files in this item

Item Metadata

Title: DFT Study on the Cycloreversion of Thietane Radical Cations
Author:
UPV Unit: Universitat Politècnica de València. Departamento de Química - Departament de Química
Issued date:
Abstract:
The molecular mechanism of the cycloreversion (CR) of thietane radical cations has been analyzed in detail at the UB3LYP/6-31G* level of theory. Results have shown that the process takes place via a stepwise mechanism ...[+]
Subjects: PHOTOINDUCED-ELECTRON-TRANSFER , POLARIZABLE CONTINUUM MODEL , (THIA)PYRYLIUM SALTS , DNA PHOTOLYASE , EXCITED-STATES , STEADY-STATE , OXETANE , REPAIR , CLEAVAGE , DENSITY
Copyrigths: Cerrado
Source:
Journal of Physical Chemistry A. (issn: 1089-5639 ) (eissn: 1089-5639 )
DOI: 10.1021/jp200177a
Publisher:
American Chemical Society
Publisher version: http://dx.doi.org/10.1021/jp200177a
Thanks:
The Spanish Government (Grants No. CTQ2009-11027 and CTQ2009-13699), the UPV (Grant No. 20100994), and Fundacion CajaMurcia (postdoctoral fellowship to R.P.-R.) are gratefully acknowledged.
Type: Artículo

This item appears in the following Collection(s)

Show full item record