How the electron-deficient Cp ligand facilitates Rh-catalyzed annulations with alkynes

Abstract

The mechanism and origin of CpX ligand effects on Rh-catalyzed annulations with alkynes were investigated by using DFT calculations and the approach of energy decomposition analysis (EDA). The results reveal...

Computational study of Cu-catalyzed 1,2-hydrocarboxylation of 1,3-dienes with CO2: Pauli repulsion-controlled regioselectivity of Cu–Bpin additions

“…, from the Cu–B σ bonding orbital to LUMO orbitals of unsaturated substrates. 13,15 Here, we use the distortion/interaction–activation strain model 16 and energy decomposition analysis (EDA), 17 which have been utilized to successfully explain and predict the origins of reactivity and selectivity in many reactions, 18,19 to identify the dominant factors for controlling regioselectivity.…”

An umpolung mechanism of B(pin)-mediated Cu/B rearrangement and origin of regioselectivity for NHC-Cu-catalyzed allylation of imines

“…15 Molecular visualizations were performed using CYLview 16 and VMD. 17 Energy decomposition analysis (EDA) and complementary occupied-virtual pair (COVP) 18 calculations at the M06-L/def2-TZVP 19 level of theory were performed using absolutely localized orbitals (ALMO-EDA) 20 implemented in the Q-Chem software package. 21…”

Cation Bridge Mediating Homo- and Cross-Coupling in Copper-Catalyzed Reductive Coupling of Benzaldehyde and Benzophenone

“…Harmonic vibrational frequencies were computed at the same level to obtain entropic corrections and to verify the nature of the stationary points at 353 K. Intrinsic reaction coordinate (IRC) calculations were performed to verify the correct connections between a transition state and its forward and reverse minima. Single-point energies were computed at the M06 − /6-311++G­(2d,2p)+SDD level in tetrahydrofuran (THF) solvent with the PCM , solvation model. Fragment distortion and interaction energies were computed at the same level as single-point energies.…”