Covestro Deutschland Ag

Covestro Intellectual Property Gmbh & Co. Kg

Matthias Leven

Christoph Gürtler

Jörg Hofmann

Stefan Wershofen

Walter Leitner

Thomas Ernst Müller

Ulrich Liman

Christoph Guertler

Jens Langanke

Thomas Ernst Mueller

Torsten Heinemann

Gernot Jaeger

Gernot Jäger

Franz Beggel

Volker Marker

Claudia Bizzarri

Kunibert Rehm

Jose Gamez

Daniela Cozzula

Andreas Ernst

Norah Heinz

Thomas Ernst MÜLLER

The present invention relates to a computer-implemented method for calculating transition states of a chemical reaction, and to a system for data processing comprising means for carrying out the method, to a computer program comprising instructions which cause a computer to execute the method and to the use of the computer program.

Monte Carlo method for the automated and highly efficient calculation of kinetic data of chemical reactions

The invention relates to a method for producing an isocyanate, wherein a carbamate or thiolcarbomate is converted, in the presence of a catalyst, with separation of an alcohol or thioalcohol, at a temperature of at least 150&#xb0; C., to the corresponding isocyanate, wherein a compound of the general formula (X)(Y)(Z&#x2014;H) is used as a catalyst, in particular characterized in that the compound has both a proton donor function and a proton acceptor function. In the catalysts according to the invention, a separable proton is bound to a heteroatom, which is more electronegative than carbon. Said heteroatom is either identical to Z or a component thereof. In the catalysts according to the invention, there is additionally a proton acceptor function which is either identical to X or a component thereof. According to the invention, the proton donator and proton acceptor function are connected to each other by the bridge Y.

Method for producing isocyanates

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Cologne, Germany

Matthias Leven