Premium
Issue information
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25058
Subject(s) - bond dissociation energy , radical , computational chemistry , molecule , chemistry , dissociation (chemistry) , computation , computer science , organic chemistry , algorithm
N ‐Brominated compounds are widely used in synthetic and industrial chemistry. In addition, N ‐brominated species are implicated in the development of numerous inflammatoryrelated diseases. In this study by Robert J. O'Reilly and Amir Karton (DOI: 10.1002/qua.25024 ), accurate NBr bond dissociation energies for a diverse set of molecules have been obtained by means of the high‐level W2 composite protocol. This article focuses on the effect of structure on the strength of NBr bonds toward the formation of free radicals. Additionally, to facilitate the study of other N‐brominated species, a large number of more economical theoretical procedures have been assessed for the computation of accurate NBr bond energies.