Catalyst-controlled Regiodivergent Arylation of Isoquinolones

This folder contains the optimised structures on the study of catalyst-controlled regiodivergent C-H acylation of isoquinoloens. The folder structure is organised as below: Pd_catalysis: 0. /0_sm_prd/ contains the starting materials and products for the reaction 1. /1_CMD_OA_RE_Pd2_neutral/ contains the structures for the reaction sequence of C-H activation via CMD, followed by oxidative addition and reductive elimination in a neutral pathway via a Pd(II)/Pd(IV) cycle. 2. /2_CMD_OA_RE_Pd2_cationic/ contains the structures for the reaction sequence of C-H activation via CMD, followed by oxidative addition and reductive elimination in a cationic pathway via a Pd(II)/Pd(IV) cycle. 3. /3_Heck_type_Pd2_neutral/ contains the structures for the reaction pathways following a Heck-type carbopalladation coupling in a neutral pathway via a Pd(II)/Pd(IV) cycle. 4. /4_Heck_type_Pd2_neutral/ contains the structures for the reaction pathways following a Heck-type carbopalladation coupling in a cationic pathway via a Pd(II)/Pd(IV) cycle. 5. /5_OA_CMD_RE_Pd2/ contains structures for the reaction sequence of oxidative addition, followed by C-H activation via CMD, and then reductive elimination in both neutral and cationic pathways via a Pd(II)/Pd(IV) cycle. 6. /6_Heck_type_Pd0_neutral/ contains the structures for the reaction pathways following a Heck-type carbopalladation coupling in a neutral pathway via a Pd(0)/Pd(II) cycle. 7. /7_Heck_type_Pd0_cationic/ contains the structures for the reaction pathways following a Heck-type carbopalladation coupling in a cationic pathway via a Pd(0)/Pd(II) cycle. Ir_catalysis: 0. /0_sm_prd/ contains the starting materials and products for the reaction 1. /1_CMD_OA_RE_Ir_neutral/ contains the structures for the reaction sequence of C-H activation via CMD, followed by oxidative addition and reductive elimination in a neutral pathway via a Ir(III)/Ir(V) cycle. 2. /2_CMD_OA_RE_Ir_cationic/ contains the structures for the reaction sequence of C-H activation via CMD, followed by oxidative addition and reductive elimination in a cationic pathway via a Ir(III)/Ir(V) cycle. - /def2svp/ contains the Gaussian output .log file illustrating how, in the TS search for reductive coupling, the phenyl group displaces the acetate ligand as the latter moves away from its original coordination site so that the phenyl group can occupy the adjacent coordination site to the C8-atom of isoquinolone, for subsequent reductive coupling (see Gaussian output file C8-int14-ts-def2svp.log). 3. /3_OA_CMD_RE_Ir_cationic/ contains structures for the reaction sequence of oxidative addition, (followed by C-H activation via CMD, and then reductive elimination) in a cationic pathways via a Ir(III)/Ir(V) cycle.