Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations.
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ABSTRACT:
SUBMITTER: Laconsay CJ
PROVIDER: S-EPMC7059201 | biostudies-literature | 2020 Feb
REPOSITORIES: biostudies-literature
Publications
Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations.
Laconsay Croix J CJ Tsui Ka Yi KY Tantillo Dean J DJ
Chemical science 20200109 8
Herein we interrogate a type of heterolytic fragmentation reaction called a 'divergent fragmentation' using density functional theory (DFT), natural bond orbital (NBO) analysis, <i>ab initio</i> molecular dynamics (AIMD), and external electric field (EEF) calculations. We demonstrate that substituents, electrostatic environment and non-statistical dynamic effects all influence product selectivity in reactions that involve divergent fragmentation pathways. Direct dynamics simulations reveal an un ...[more]
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