scholarly journals Understanding the reactivity of polycyclic aromatic hydrocarbons and related compounds

2020 ◽  
Vol 11 (15) ◽  
pp. 3769-3779 ◽  
Author(s):  
Israel Fernández
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Analysis Methods ◽  
Polycyclic Aromatic ◽  
Strain Model ◽  
Related Compounds

This perspective article summarizes recent applications of the combined activation strain model of reactivity and the energy decomposition analysis methods to the study of the reactivity of polycyclic aromatic hydrocarbons and related compounds.

Combined activation strain model and energy decomposition analysis methods: a new way to understand pericyclic reactions

2014 ◽  
Vol 16 (17) ◽  
pp. 7662-7671 ◽  
Author(s):  
Israel Fernández
Keyword(s):  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Pericyclic Reactions ◽  
Energy Decomposition ◽  
Analysis Methods ◽  
Strain Model

In this perspective article, we present selected illustrative examples of the application of the combined activation strain model and energy decomposition analysis methods to pericyclic reactions.

scholarly journals Multifaceted Substrate–Ligand Interactions Promote the Copper-Catalyzed Hydroboration of Benzylidenecyclobutanes and Related Compounds

2020 ◽  
Author(s):  
Taeho Kang ◽  
Tuğçe Erbay ◽  
Kane Xu ◽  
Gary Gallego ◽  
Alexander Burtea ◽  
...  
Keyword(s):  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Reaction Conditions ◽  
Synthetic Strategy ◽  
Wide Range ◽  
Boronic Esters ◽  
Migratory Insertion ◽  
Ligand Interactions ◽  
Related Compounds

A unified synthetic strategy to access tertiary four-membered carbo/heterocyclic boronic esters is reported. Use of a Cu(I) catalyst in combination with a modified dppbz ligand enables regioselective hydroboration of various substituted benzylidenecyclobutanes and carbo/heterocyclic analogs. The reaction conditions are mild, and the method tolerates a wide range of medicinally relevant heteroarenes. The protocol can be conveniently conducted on gram-scale, and the tertiary boronic ester products undergo facile diversification into valuable targets. Reaction kinetics and computational studies indicate that the migratory insertion step is turnover-limiting and accelerated by electron-withdrawing groups on the dppbz ligand. Energy decomposition analysis (EDA) calculations reveal that electron-deficient <i>P</i>-aryl groups on the dppbz ligand enhance the T-shaped π/π interactions with the substrate and stabilize the migratory insertion transition state.

scholarly journals Looking at the big picture in activation strain model/energy decomposition analysis: the case of the ortho–para regioselectivity rule in Diels–Alder reactions

2020 ◽  
Vol 18 (6) ◽  
pp. 1104-1111 ◽  
Author(s):  
Nicolás Grimblat ◽  
Ariel M. Sarotti
Keyword(s):  
Dft Calculations ◽  
Decomposition Analysis ◽  
Diels Alder ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Big Picture ◽  
Strain Model

The regioselectivity of the DA reaction is predicted by the ortho–para rule which has been explained from FMO theory. Using DFT calculations and ASM/EDA, we found that the results vary depending the position where it is performed.

Sign in / Sign up

Export Citation Format

Share Document