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First-Principles Design of Highly Active and Selective Catalysts for Phosgene-Free Synthesis of Aromatic Polyurethanes

Catalyst design: First principles calculations predict that phosgene can be substituted by dimethyl carbonate (DMC) in the carbamoylation of aromatic amines when using a CeO sub(2) catalyst preferentially exposing the low energy {111} facet. Experimental results confirm the theoretical predictions,... Full description

Journal Title: Angewandte Chemie (International Edition) Apr 2012, Vol.51(17), pp.4190-4193
Main Author: Laursen, Siris
Other Authors: Combita, Diego , Hungria, Ana , Boronat, Mercedes , Corma, Avelino
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 1433-7851 ; E-ISSN: 1521-3773 ; DOI: 10.1002/anie.201108849
Link: http://search.proquest.com/docview/1701076330/?pq-origsite=primo
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title: First-Principles Design of Highly Active and Selective Catalysts for Phosgene-Free Synthesis of Aromatic Polyurethanes
format: Article
creator:
  • Laursen, Siris
  • Combita, Diego
  • Hungria, Ana
  • Boronat, Mercedes
  • Corma, Avelino
subjects:
  • Carbonates
  • Low Energy
  • Polyurethane Resins
  • Catalysts
  • Dimethyl
  • Bulk Molding Compounds
  • Mathematical Analysis
  • Catalysis
  • Analysis (MD)
  • Chemical Analysis (Ep)
  • Chemical Analysis (Ed)
  • Chemical Analysis (EC)
  • Carbamoylation
  • Crystal Shape
  • Density Functional Calculations
  • Green Chemistry
  • Nanocrystals
ispartof: Angewandte Chemie (International Edition), Apr 2012, Vol.51(17), pp.4190-4193
description: Catalyst design: First principles calculations predict that phosgene can be substituted by dimethyl carbonate (DMC) in the carbamoylation of aromatic amines when using a CeO sub(2) catalyst preferentially exposing the low energy {111} facet. Experimental results confirm the theoretical predictions, and CeO sub(2) nano-octahedra terminated by low energy {111} facets show high activity and selectivity toward the desired dicarbamoylated product.
language: eng
source:
identifier: ISSN: 1433-7851 ; E-ISSN: 1521-3773 ; DOI: 10.1002/anie.201108849
fulltext: fulltext
issn:
  • 14337851
  • 1433-7851
  • 15213773
  • 1521-3773
url: Link


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titleFirst-Principles Design of Highly Active and Selective Catalysts for Phosgene-Free Synthesis of Aromatic Polyurethanes
creatorLaursen, Siris ; Combita, Diego ; Hungria, Ana ; Boronat, Mercedes ; Corma, Avelino
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ispartofAngewandte Chemie (International Edition), Apr 2012, Vol.51(17), pp.4190-4193
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subjectCarbonates ; Low Energy ; Polyurethane Resins ; Catalysts ; Dimethyl ; Bulk Molding Compounds ; Mathematical Analysis ; Catalysis ; Analysis (MD) ; Chemical Analysis (Ep) ; Chemical Analysis (Ed) ; Chemical Analysis (EC) ; Carbamoylation ; Crystal Shape ; Density Functional Calculations ; Green Chemistry ; Nanocrystals
descriptionCatalyst design: First principles calculations predict that phosgene can be substituted by dimethyl carbonate (DMC) in the carbamoylation of aromatic amines when using a CeO sub(2) catalyst preferentially exposing the low energy {111} facet. Experimental results confirm the theoretical predictions, and CeO sub(2) nano-octahedra terminated by low energy {111} facets show high activity and selectivity toward the desired dicarbamoylated product.
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titleFirst-Principles Design of Highly Active and Selective Catalysts for Phosgene-Free Synthesis of Aromatic Polyurethanes
descriptionCatalyst design: First principles calculations predict that phosgene can be substituted by dimethyl carbonate (DMC) in the carbamoylation of aromatic amines when using a CeO sub(2) catalyst preferentially exposing the low energy {111} facet. Experimental results confirm the theoretical predictions, and CeO sub(2) nano-octahedra terminated by low energy {111} facets show high activity and selectivity toward the desired dicarbamoylated product.
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titleFirst-Principles Design of Highly Active and Selective Catalysts for Phosgene-Free Synthesis of Aromatic Polyurethanes
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abstractCatalyst design: First principles calculations predict that phosgene can be substituted by dimethyl carbonate (DMC) in the carbamoylation of aromatic amines when using a CeO sub(2) catalyst preferentially exposing the low energy {111} facet. Experimental results confirm the theoretical predictions, and CeO sub(2) nano-octahedra terminated by low energy {111} facets show high activity and selectivity toward the desired dicarbamoylated product.
doi10.1002/anie.201108849
urlhttp://search.proquest.com/docview/1701076330/
date2012-04-23