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1.
DFT Investigation of Hydrogen Atom Abstraction from NHC-Boranes by Methyl, Ethyl and Cyanomethyl Radicals-Composition and Correlation Analysis of Kinetic Barriers.
Molecules
; 25(19)2020 Oct 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-33019654
2.
Does the Neophyl-like Rearrangement Play a Decisive Role in Intramolecular Cyclization of Iminyl Radicals? A Combined Quantum Chemistry and Numerical Simulation Investigation of the Cyclization Mechanism and Product Distributions of Bicyclic 2-Allyl-2-methyl-2,3-dihydro-1 H-inden-1-iminyl Radical and Several Iminyl Model Compounds.
J Org Chem
; 84(5): 2721-2731, 2019 Mar 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-30695635
3.
DFT investigation of hydrogen atom-abstraction reactions of NHC-boranes by various carbon-centered radicals: barriers and correlation analyses.
RSC Adv
; 10(57): 34752-34763, 2020 Sep 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-35514392
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