Baldwin-Type Rules for Metal-Controlled Intramolecular
Migratory Insertions. A Computational Study of Ni, Pd, and Pt Case
Posted on 2018-01-16 - 20:45
Transition metal
(Ni, Pd, Pt) promoted carbocyclizations of alkenes
and alkynes have been computationally investigated to rationalize
the easiness or difficulty of such processes depending on the size
of the forming ring. Special emphasis has been placed on measuring
the activation barriers and the exo versus endo selectivities of the processes. The study leads us
to propose some qualitative rules for metal controlled ring closures,
noting some discrepancies with the classical Baldwin’s rules
for nonmetallic cyclizations. Also, some unexpected results were found,
like the extremely low activation barriers for 3-exo-dig and 3-exo-trig closures, contrasting with the
scarcity of such experimental procedures, which can be computationally
interpreted by the reversibility and endergonicity of cyclopropane/cyclopropene
ring formation in the presence of these metals. The consistency of
the present rules has been further checked by introduction of selected
structural variations in the substrates.
CITE THIS COLLECTION
DataCite
3 Biotech
3D Printing in Medicine
3D Research
3D-Printed Materials and Systems
4OR
AAPG Bulletin
AAPS Open
AAPS PharmSciTech
Abhandlungen aus dem Mathematischen Seminar der Universität Hamburg
ABI Technik (German)
Academic Medicine
Academic Pediatrics
Academic Psychiatry
Academic Questions
Academy of Management Discoveries
Academy of Management Journal
Academy of Management Learning and Education
Academy of Management Perspectives
Academy of Management Proceedings
Academy of Management Review
Fiser, Béla; Cuerva, Juan M.; Gómez-Bengoa, Enrique (2018). Baldwin-Type Rules for Metal-Controlled Intramolecular
Migratory Insertions. A Computational Study of Ni, Pd, and Pt Case. ACS Publications. Collection. https://doi.org/10.1021/acs.organomet.7b00812
or
Select your citation style and then place your mouse over the citation text to select it.
SHARE
Usage metrics
Read the peer-reviewed publication
AUTHORS (3)
BF
Béla Fiser
JC
Juan M. Cuerva
EG
Enrique Gómez-Bengoa