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Response to “comment on density functional theory study of 1,2‐dioxetanone decomposition in condensed phase”
Author(s) -
Silva Luís Pinto da,
Esteves da Silva Joaquim C.G.
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23039
Subject(s) - density functional theory , decomposition , open shell , phase (matter) , computational chemistry , shell (structure) , functional theory , chemistry , materials science , organic chemistry , composite material
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.