Accurate predictions of C–SO2R bond dissociation enthalpies using density functional theory methods
Author:
Affiliation:
1. Department of Polymer Science and Engineering
2. University of Science and Technology Beijing
3. Beijing 100083, China
4. Department of Chemistry
5. University of Science and Technology of China
6. Hefei, China
Abstract
M06-2X/6-31G(d) was found to be accurate in calculating C–S BDEs, and preliminary mechanistic studies were performed using it.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP02005G
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