Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study

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Article discussing a computational study on the catalytic synthesis of arylisocyanates from nitroaromatics.

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5 p.

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Kazi, Abul B.; Cundari, Thomas R., 1964-; Baba, Eduard; DeYonker, Nathan J.; Dinescu, Adriana & Spaine, Lloyd January 10, 2007.

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Article discussing a computational study on the catalytic synthesis of arylisocyanates from nitroaromatics.

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5 p.

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Reprinted with permission from Organometallics. Copyright 2007 American Chemical Society.

Abstract: Several conclusions of interest have emerged from a computational study of copper-catalyzed phenylisocyanate synthesis from nitrobenzene and carbon monoxide. Nitrobenzene complexes coordinate in a κ1-N fashion. With regard to thermodynamics, differences were observed for neutral (amidate, amidinate, β-diketiminate) versus cationic (diimine, NHC) complexes, although discernible trends were less evident for calculated kinetic barriers. The deoxygenation of the nitroso oxygen of the nitrosobenzene complex to form a copper-nitrene intermediate is postulated to be the rate-determining step. For the mechanism assumed in eqs 2 through 5, each step is exothermic. These individual steps are also calculated to possess reasonable kinetic barriers. Hence, copper-based complexes deserve consideration as potential catalysts for the phosgene-free synthesis of arylisocyanates from nitroaromatics.

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  • Organometallics, 2007, Washington D.C.: American Chemical Society, pp. 910-914

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  • Publication Title: Organometallics
  • Volume: 26
  • Page Start: 910
  • Page End: 914
  • Pages: 5
  • Peer Reviewed: Yes

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  • January 10, 2007

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  • March 9, 2012, 2:17 p.m.

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  • Jan. 9, 2015, 3:36 p.m.

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Kazi, Abul B.; Cundari, Thomas R., 1964-; Baba, Eduard; DeYonker, Nathan J.; Dinescu, Adriana & Spaine, Lloyd. Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study, article, January 10, 2007; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc77188/: accessed July 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.