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Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective

Zemin Wu,a   Chunying Rong,*ab   Tian Lu,c   Paul W. Ayersb and   Shubin Liu*ad  
Corresponding authors
Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research (Ministry of Education of China), College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha Hunan 410081, China
E-mail: chunyingrong@gmail.com, shubin@email.unc.edu
Department of Chemistry, McMaster University, Hamilton, Canada L8S 4M1
Beijing Kein Research Center for Natural Sciences, Beijing 100022, P. R. China
Research Computing Center, University of North Carolina, Chapel Hill, USA
Phys. Chem. Chem. Phys., 2015,17, 27052-27061

DOI: 10.1039/C5CP04442A
Received 28 Jul 2015, Accepted 18 Sep 2015
First published online 21 Sep 2015
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