DFT Study on C-F Bond Activation by Group 14 Dialkylamino Metalylenes: A Competition between Oxidative Additions versus Substitution Reactions was written by Mondal, Totan;De, Sriman;Koley, Debasis. And the article was included in Inorganic Chemistry in 2017.SDS of cas: 700-16-3 The following contents are mentioned in the article:
The C-F bond activation of pentafluoropyridine (PFP) by group 14 dialkylamino metalylenes has been studied employing DFT calculations Emphasis is placed on the group 14 central atom (M = SiII, GeII, and SnII) and substituents (-NMe2, -NiPr2, -Cl, -NH2, and -PH2) dependent switching of oxidative addition to the metathesis/substitution reaction route, using state-of-the-art theor. methods (M062X/def2-QZVP(SMD)//M062X/def2-TZVP) to provide a systematic classification of the individual mode of reactions. Moreover, an energy decomposition anal. (EDA) is implemented to get a brief insight into the phys. factors that control the activation barriers originating via the different mode of reactions, viz., oxidative addition and metathesis routes. The key finding is that the distortion of PFP is the principal guiding factor in the oxidative addition reaction, while distortions imposed on both the PFP and metalylenes are inevitable toward the origin of the metathesis reaction barrier. The preferable oxidative addition reaction over metathesis of substituted silylenes can be explained on the basis of electron concentration and the HOMO-LUMO gap between the reacting substrates. However, the dramatic switch between oxidative addition and metathesis reaction in substituted germylenes depends on both the electronic and steric nature of the substituents. Similar observations are also noted for the reactivity of substituted stannylenes. This study involved multiple reactions and reactants, such as 2,3,4,5,6-Perfluoropyridine (cas: 700-16-3SDS of cas: 700-16-3).
2,3,4,5,6-Perfluoropyridine (cas: 700-16-3) belongs to pyridine derivatives. Pyridine’s the lone pair does not contribute to the aromatic system but importantly influences the chemical properties of pyridine, as it easily supports bond formation via an electrophilic attack. Reduced pyridines, namely tetrahydropyridines, dihydropyridines and piperidines, are found in numerous natural and synthetic compounds. The synthesis and reactivity of these compounds have often been driven by the fact many of these compounds have interesting and unique pharmacological properties. SDS of cas: 700-16-3