Is the metal involved or not? A computational study of Cu(I)-catalyzed [4 + 1] annulation of vinyl indole and carbene precursor

Copper-catalyzed regio- and stereo-selective hydrosilylation of terminal allenes to access (E)-allylsilanes

“…In order to further understand the origin of the stereo- and regioselectivity of our reaction, density functional theory (DFT) calculations have been performed (Fig. 6 , Supplementary Information and Supplementary Data 1 ) 52 , 53 . The calculation results showed that intermediate 16 is more stable than intermediates 17 and 18 .…”

Regioselectivity of Pd-catalyzedo-carborane arylation: a theoretical view

“…62 Later, Yan and Lu developed a B(3)-H acetoxylation of pyridyl-modified o-carborane using Cp*RhCl 2 (Scheme 1(b)). 63 Differing in the DG induced C-H functionalization of arene, [64][65][66][67] more accessible B-H bonds in threedimensional carboranes with DG could be found. 63,[68][69][70][71][72][73][74][75][76][77] Therefore, controlling the regioselectivity of transition metal-catalyzed functionalizations of o-carboranes with DGs plays a critical role in the construction of new carborane molecules.…”

The chiral pyridoxal-catalyzed biomimetic Mannich reaction: the mechanism and origin of stereoselectivity

“…Due to the reliability of density functional theory (DFT) in mechanistic studies of organocatalytic reactions, [34][35][36][37][38][39][40][41][42] transition metal-catalyzed reactions [43][44][45][46][47][48][49] and enzyme catalyzed reactions, [50][51][52] all the calculations were performed using the Gaussian09 53 program using density functional theory. B3LYP 54 -D3 in conjunction with the standard 6-31G(d, p) basis set was employed for all geometry optimizations.…”