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Theoretical Chemistry Accounts

, Volume 127, Issue 3, pp 223–229

First Online: 18 April 2010Received: 08 December 2009Accepted: 20 March 2010

Abstract

A density functional investigation into differently substituted silylenes with respect to the first step in the addition to white phosphorus is presented. The investigations include dispersion corrections in the density functional treatment. They become sizable for the transition state geometries for the silylenes as they become increasingly substituted by bulky groups. Hence, dispersion corrections are essential for a quantum chemical treatment of real molecules using density functional theory. The different singlet–triplet energy separations of differently substituted silylenes were also investigated and compared with calculated activation barriers for the first step in the addition reaction.

KeywordsDensity functional calculations Dispersion forces Silylene addition White phosphorus Substituent effects Dedicated to the memory of Professor Jürgen Hinze and published as part of the Hinze Memorial Issue.

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Autor: Wolfgang W. Schoeller

Fuente: https://link.springer.com/







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