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Article
Heck arylation of acyclic olefins employing arenediazonium salts and chiral N,N ligands: new mechanistic insights from quantum-chemical calculations
A quantum-chemical study based on the Kohn–Sham density functional theory (DFT) has been performed in order to investigate the asymmetric Heck–Matsuda (HM) reactions involving a chiral N,N ligand pyrimidine-oxazo...
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Article
Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated \(\hbox {CO}_2\) to CO conversion
The transformation of \(\hbox {CO}_2\) CO 2 ...
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Article
DFT exploration of mechanistic pathways of an aza-Morita–Baylis–Hillman reaction
A new bimolecular pathway for a model aza-MBH reaction is presented and then explored in more details by DFT/M06-2X calculations. For this bimolecular pathway, explicit formic acid was considered in the rate-dete...
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Article
The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling
Conformational diversity is an often neglected aspect in computational studies of transition metal complexes, even when relatively large systems are involved. The importance of conformational searches is illus...