Computational studies on the mechanism

Computational studies of alkene oxidation reactions by metal-oxo compounds, 38, 131 Computational studies on the mechanism of orotidine monophosphate decarboxylase,... 

Computational studies on the mechanisms of thermal isomerization of isoxazole and 5-methylisoxazole have been reported.162... 

Computational Studies on the Mechanism of Orotidine Monophosphate Decarboxylase... 

A computational study on the mechanism of rearrangements of yS-acyloxyalkyl radicals has been performed Zipse, H. J. Am. Chem. Soc. 1997, 119, 1087. 

Computational studies on the mechanism of orotidine monophosphate decarboxylase 03MI78. 

Wiedemann SH, Lewis JC, Ellman JA, Bergman RG (2006) Experimental and computational studies on the mechanism of iV-heterocycle C-H activation by Rh(I). J Am Chem Soc... 

In addition to the above computational studies on the mechanism of Ir-catalyzed IV-alkylation reactions, in 2015 Martm-Matute and co-workers [60] also investigated a bifunctional iridium complex-catalyzed iV-alkylation reaction of amines and alcohols by a combination of experimental and computational methods. The mechanisms of Ru- [61], Cu- [62], and Pd-catalyzed [63] IV-alkylation reactions have also been smdied by DFT calculations. 

X = Y = CO M = Mo, X = CO, Y=T] -allyl), the K -N,N,N coordination pattern has been observed. The complexes [M(Tm )Me] (M = Zn, Cd, Hg) have been recently reported and investigated for their ability to exchange alkyl and sulfur donor hgands between the Group 12 metals. A number of cationic Pt(IV) carbene complexes [Pt(=C(OMe)(NHR)) (Tp )(Me)2] (OTf) have been synthesized (R=Et, Pr, Pr, Bn OTf=trifluoromethanesulfonate) by methylation with MeOTf of the Pt-carboxamido precursors [Pt(C(=0)(NHR))(Tp )(Me)2]. A computational study on the mechanism of trimerization of aUcynes in the presence of a hydrotris(pyrazolyl)borate iridium catalyst [lr(Tp)(Ti -HC=CH)2] and the effect of substituent groups in R-C=C-R (R = Me or OCOMe) has been reported, demonstrating that two mechanisms for the formation of the benzene complex, including the intramolecular [4 + 2] cycloaddition and Schore mechanisms, are possible in this reaction. 

A computational study on the mechanism and kinetics of the pyrolysis of 2-nitrophenyl azide is in agreement with a one-step concerted mechanism (63)-(65) and turns down various intermediates which have been discussed in the literature. The OT-xylylene moiety has been applied as a rigid spacer in intramolecular glycoside bond formation This application is highly face-selective and efficient in generating 14- and 15-membered macrocycles. 

For example, in a recent computational study on the mechanisms of membrane recognition and binding by a-Tocopherol Transfer Protein (ot-TTP), simulations with the MARTINI force field were well able to capture the primary mechanism of a-TTP recruiting at the plasma membrane by phosphoinositides through contact formation with an evolutionarily well conserved basic patch at the protein surface. On the contrary, CG simulations were not capable of determining the interaction pattern between the membrane and the sequence-variable N-terminal domain, which is known to be crucial for biological discrimination and targeting of different cellular compartments by different members of this protein family. It was instead possible to describe such interactions by atomistic models of the same system. ... 

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