Nazemi, Azadeh published the artcileImportance of Nitrogen-Hydrogen Bond pKa in the Catalytic Coupling of Alkenes and Amines by Amidate Tantalum Complexes: A Computational Study, Recommanded Product: 4-Methoxy-N-methylaniline, the main research area is importance nitrogen hydrogen bond pka catalytic coupling alkene.
A d. functional theory (DFT) was carried out to study the impact of substituents with different electronic properties upon hydrogen transfer as the rate-determining step in the hydroaminoalkylation catalytic cycle in order to determine the character of the hydrogen atom in the transition state. In the transition state of the rate-determining step, an N-methylaniline substrate ligates to Ta and transfers its hydrogen to the α-carbon of a five-membered tantallacycle and a Ta-C bond is thus broken. Study of the activation energy barriers resulting from the different para- and meta-substituted N-methylanilines and their correlation with computed pKa and BDFE values of the N-methylanilines show more obvious correlations between pKa and ΔG# values. Assessing the asynchronicity parameter (η) for the studied substituents reveals that pKa is a larger driving force in the rate-determining hydrogen transfer reaction than the BDFE, which suggest a reasonable amount of protic character in the transition state, and possible routes to the design of more active catalysts with greater substrate scope.
Journal of Physical Chemistry A published new progress about Acidity. 5961-59-1 belongs to class isoquinoline, name is 4-Methoxy-N-methylaniline, and the molecular formula is C8H11NO, Recommanded Product: 4-Methoxy-N-methylaniline.
Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem