Piangkhuan Phutong, Suparp Thaithae
Social support, health literacy and anxiety among pregnant women during coronavirus 2019 pandemic in Thailand
Frontiers in psychology
computational study baseassisted orthogonal ch arylation azoles halides reported although concerted metalationdeprotonation cmd favored acetate assistance c5 site displays best balance nucleophilic acidic character acidic c2 site may selectively targeted carbonate assistance taking advantage carbanionictype nonconcerted metalationdeprotonation mechanism ncmd latter several experimental probes including base ligand solvent effects collected favor outersphere deprotonation process formation lnn1heteroarylpdarx complex however computational analysis fundamental elementary step far provided carried series density functional theory dft calculations delineate structural energetic aspects ncmd pathway starting oxathiazole4carboxylates selected group engineer competitive c2 vs c5 arylation azoles show energy barrier c2 anion generation lying unexpectedly lower prior heterocycle coordination pd eventually identified ratedetermining step calculations provide satisfactory explanations experimental observations divergence ncmd cmd reactivity notably lower barrier c2 site ncmd process hand ncmd process ineffective c5 site evaluation various azoles reveals ncmd mechanism c2 viable acidic benzooxazoles moderately acidic benzothiazoles well weakly acidic imidazoles cases accordance previously reported experimental data orthogonal direct ch arylation azoles ncmd route found energetically competitive cmd one c5 azoles except imidazole needs stronger basic conditions simple carbonate assistance additionally acetate ligand base choice cmd found inefficient ncmd comparative performance acetate vs carbonate assist cmd azole series reveals also considerable changes electronically close environmentally divergent c5h vs c2h bonds