Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations
Author:
Affiliation:
1. Department of Chemistry
2. University of California
3. Davis
4. USA
Abstract
We interrogate a type of heterolytic fragmentation called a ‘divergent fragmentation’ using density functional theory (DFT), natural bond orbital (NBO) analysis, ab initio molecular dynamics (AIMD), and external electric field (EEF) calculations.
Funder
National Science Foundation
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2020/SC/C9SC05161A
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