جهت دسترسی به کاربرگه ی زیر، از این لینک استفاده کنید.
|Title:||Reaction mechanism and stereoselectivity of ruthenium-porphyrin-catalyzed intramolecular amidation of sulfamate ester: A DFT computational study|
|Keywords:||Amides - Chemistry;Catalysis;Computer Simulation;Esters - Chemistry;Models, Chemical;Molecular Structure;Organometallic Compounds - Chemistry;Porphyrins - Chemistry;Ruthenium - Chemistry;Stereoisomerism;Sulfonic Acids - Chemistry|
|Publisher:||American Chemical Society. The Journal's web site is located at http://pubs.acs.org/joc;United States|
|Description:||(Chemical Equation Presented) The reaction mechanism of the ruthenium-porhyrin complex [Ru(por)(CO)]-catalyzed intramolecular C-H bond amidation was examined using density functional theory (DFT) calculations. The metal-nitrene reactive intermediate, Ru(por)(CO)-NSO3R1 (R1 = 1-methylclohexl-methyl) was found to be highly favorable to generate in terms of the free energy profile from the reaction of the starting materials. Ru(por)(CO)-NSO3R1 may exist in both singlet and triplet states since they are close in energy. In each state, six C-H bond amidation reaction pathways were characterized structurally and energetically. The predicted most probable diastereomeric product out of the four possible diasteromeric products examined in the calculations for the amidation reactions agree well with previously reported experimental results. © 2008 American Chemical Society.;link_to_subscribed_fulltext|
|Other Identifiers:||Journal Of Organic Chemistry, 2008, v. 73 n. 2, p. 529-537|
|Type Of Material:||Article|
|Appears in Collections:||Department of Chemistry|
Files in This Item:
There are no files associated with this item.
تمامی کاربرگه ها در کتابخانه ی دیجیتال حنان به صورت کامل محافظت می شوند.