جهت دسترسی به کاربرگه ی زیر، از این لینک استفاده کنید. http://dl.pgu.ac.ir/handle/10722/168284
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
10.1021/jo702011z
537
147490
WOS:000252325200024
0022-3263
2
18092803
eid_2-s2.0-40949128193
529
http://hdl.handle.net/10722/168284
73
Type Of Material: Article
Appears in Collections:Department of Chemistry

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