Modeling a Halogen Dance (HD) Reaction Mechanism: A Density Functional Theory (DFT) Study
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© 2016 Wiley Periodicals, Inc. This is the peer reviewed version of the following article: Jones, L and Whitaker, BJ (2016) Modeling a halogen dance reaction mechanism: A density functional theory study. Journal of Computational Chemistry, 37 (18). pp. 1697-1703, which has been published in final form at http://dx.doi.org/10.1002/jcc.24385. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving. Uploaded in accordance with the publisher's self-archiving policy.
منابع مشابه
Modeling a halogen dance reaction mechanism: A density functional theory study
Since the discovery of the halogen dance (HD) reaction more than 60 years ago, numerous insights into the mechanism have been unveiled. To date however, the reaction has not been investigated from a theoretical perspective. Density functional theory (DFT) was used to model the potential energy surface linking the starting reagents to the lithiated products for each step in the mechanism using a...
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تاریخ انتشار 2017