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Letter to the Editor
Response to “comment on density functional theory study of 1,2-dioxetanone decomposition in condensed phase”
Article first published online: 7 JUN 2012
DOI: 10.1002/jcc.23039
Copyright © 2012 Wiley Periodicals, Inc.
Additional Information
How to Cite
Silva, L. P. d. and Esteves da Silva, J. C.G. (2012), Response to “comment on density functional theory study of 1,2-dioxetanone decomposition in condensed phase”. J. Comput. Chem., 33: 2127–2130. doi: 10.1002/jcc.23039
Publication History
- Issue published online: 10 SEP 2012
- Article first published online: 7 JUN 2012
- Manuscript Accepted: 20 MAY 2012
- Manuscript Received: 17 MAY 2012
Funded by
- Fundação para a Ciência e Tecnologia (FCT, Lisbon) (Programa Operacional Temático Factores de Competitividade (COMPETE) e comparticipado pelo Fundo Comunitário Europeu FEDER). Grant Number: PTDC/QUI/71366/2006
- FCT (Luís Pinto da Silva). Grant Number: SFRH\BD\76612\2011
- Abstract
- Article
- References
- Cited By
Keywords:
- chemiluminescence;
- DFT benchmarking;
- 1,2-dioxetanone;
- condense phase;
- intersystem crossings
Abstract
Roca-Sanjuan et al. commented on our paper “Density Functional Theory Study of 1,2-Dioxetanone Decomposition in Condensed Phase”, by criticizing the use of a closed-shell approach and the differences encountered regarding other previous studies. However, our suggested reaction mechanism was in line with experimental findings, contrary to other computational studies. Moreover, we have presented data to support our use of a closed-shell approach. © 2012 Wiley Periodicals, Inc.