Synthesis and characterization of novel cyclopentadienyl molybdenum imidazo[1,5-a]pyridine-3-ylidene complexes and their application in olefin epoxidation catalysis

Strengths, Weaknesses, Opportunities and Threats: Computational Studies of Mn- and Fe-Catalyzed Epoxidations

“…While transition metals from the first row are often studied using a basis set that conveys information about all of their atomic orbitals, the large number of electrons and atomic orbitals present in the second and third row metals dictates the use of effective core potentials to model the kernel region. What is more, molybdenum is capable of forming complexes with multiple hydroperoxo and/or alkyl-peroxo ligands, increasing the number of available reactions paths to explore [116,117]. Recently, Morlot et al [118] studied the activation of molybdenum catalysts by TBHP using both experimental and DFT methods.…”

Oxidation of [CpMo(CO)3R] olefin epoxidation precatalysts with tert-butylhydroperoxide

“…Second, available analytical data (X-ray crystallography, NMR chemical shifts and IR frequencies) [1] and catalytic activity (TOFs) [20] should be evaluated. Thus, the characteristics of [CpMo(CO) 3 R] complexes that already demonstrate desirable attributes such as highest TOFs [75], good activity with H 2 O 2 as oxidant [76], or enantioselectivity in the epoxidation of prochiral substrates [77] can be identified and used for the design of an improved catalyst.…”

Kinetic studies of fluorinated aryl molybdenum(ii) tricarbonyl precursors in epoxidation catalysis

“…Downfield shifts are indicative of an increased Lewis acidity at a metal centre in the case of structurally closely related compounds. 12,20,27,32 The 95 Mo NMR peak of compound 1 is the most low field shifted among the examined compounds. This is in accord with the calculated Lewis acidity of the metal centre (see the ESI † S4).…”