DFT investigation of the DDQ-catalytic mechanism for constructing C–O bonds

Abstract

In this study, we investigated the photo-catalytic mechanisms involved in the construction of C-O bonds from arenes (benzene, 2',6'-dimethyl-[1,1'-biphenyl]-2-carboxylic acid, or 2,4-dichloro-1-fluorobenzene), catalyzed by 2,3-dichloro-5,6-dicyano-p-benzoquinone (DDQ). Computational analyses were conducted...

Alkali metal hydroxide-catalyzed mechanisms of Csp–H silylation of alkynes: a DFT investigation

“…[21][22][23][24][25][26][27] The SMD model was employed to simulate the solvent effect of 1,2-dimethoxyethane (DME), which has been shown to be a powerful method to obtain accurate results when investigating mechanisms in organic chemistry. 23,[28][29][30][31][32][33][34][35][36][37][38][39][40][41] In the present study, DME was defined by the static dielectric constant (eps = 7.2) and dynamic dielectric constant (epsinf = 1.9). To obtain more accurate energy values, single point energies were calculated with the M06-L-D3/ma-def2-TZVP level in the SMD model.…”