Mechanistic evaluation

In the development of the CAMEO system (Computer-Assisted Mechanistic Evaluation of Organic reactions) [8 it was decided to treat large classes of mechanistically related reaction types by separate modules. 

Z. Shao, R. Krishnamoorthy, and A. K. Mitra. Cyclodextrins as nasal absorption promoters of insulin Mechanistic evaluations. Pharm Res 9 1157-1163 (1992). 

Williams, G.M. 1997. Chemicals with carcinogenic activity in the rodent liver mechanistic evaluation of human risk. Cancer Lett. 117 175-188. 

The reaction of 4-diazo-5-phenyl-l,2,3-triazole with isocyanates, leading to triazolo-tetrazinones 288, is slower than in the case of diazopyra-zoles and diazoimidazoles, as could be expected from a mechanistic evaluation (79TL4253). 

P 13.4 Hydrolysis of Mono- and Dihaloalkanes in Aqueous Solution Mechanistic Evaluation of Reaction Rates and Activation Parameters... 

CAMEO (Computer-Assisted Mechanistic Evaluation of Organic Reactions), T. D. Salatin and W. L. Jorgensen (1980). J. Org. Chem, 45, 2043. 

C.G. Stone, M.F. Cardosi and J. Davis, A mechanistic evaluation of the amperometric response of reduced thiols in quinone mediated systems, Anal. Chim. Acta, 491 (2003) 203-210. 

Xu, T., Kamat, P.V. and O Shea, K.E. (2005) Mechanistic evaluation of arsenite oxidation in Ti02 assisted photocatalysis. Journal of Physical Chemistry A, 109(40), 9070-75. 

Jan M. Fleischer, Alan J. Gushurst, William L. Jorgensen Computer Assisted Mechanistic Evaluations of Organic Reactions. 26. Diastereoselective Additions Cram s Rule, J. Org. Chem. 60(3), 490-498 (1995)... 

Croteau, R., Miyazaki, J.H. and Wheeler, C.J. (1989) Monoterpene biosynthesis mechanistic evaluation of the geranyl pyrophosphate (-)-encfo-fenchol cyclase from fennel (Foeniculum vulgare). Archives of Biochemistry and Biophysics 269(2), 507-516. 

Wang, J., Wang, B. M., and Schwendeman, S. P. (2004), Mechanistic evaluation of the glucose-induced reduction in initial burst release of octreotide acetate from poly(D,L-lactide-co-glycolide) microspheres, Biomaterials, 25,1919-1927. 

Computer-assisted mechanistic evaluation of heterocyclization reactions 88JOC2504. 

Tel. 203-432-6278, fax 203-432-6144, e-mail bill doctor.chem.yale.edu Computer-Assisted Mechanistic Evaluation of Organic reactions and prediction of products. pK and reaction enthalpy predictions. VAX. 

Model application to individual agents and for mechanistic evaluations... 

The cation radical of thianthrene (LVII" ") has been subject of extensive investigation [3, 187]. Voltammetric experiments with thianthrene (LVII) when carried out in the presence of TEA and its anhydride or activated neutral alumina gave reversible oxidation potentials in a variety of solvents, and disproportionation equilibrium constants, Xd,sp, were calculated [190]. Accurate values of X isp are important in the mechanistic evaluation for the reaction of LVII" with nucleophiles and have been used to rule out the disproportionation pathway, such as the reaction with water [191]. 

Paderes, G. D., Jorgensen, W. L. Computer-assisted mechanistic evaluation of organic reactions. 20. Ene and retro-ene chemistry. J. Org. Chem. 1992, 57, 1904-1916. 

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