Theoretical study of mechanism of cycloaddition reaction between dimethyl‐silylene carbene [(CH3)2SiC:] and formaldehyde |
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Authors: | Xiu Hui Lu Ping Ping Xiang Zhen Xia Lian Yong Qing Li |
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Institution: | School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, China |
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Abstract: | The mechanism of the cycloaddition reaction between singlet dimethyl‐silylene carbene and formaldehyde has been investigated with MP2/6‐31G* method, including geometry optimization and vibrational analysis for the involved stationary points on the potential energy surface. The energies of the different conformations are calculated by zero‐point energy and CCSD (T)//MP2/6‐31G* method. From the potential energy profile, it can be predicted that the reaction has two competitive dominant reaction pathways. The main products of first dominant reaction pathway are a planar four‐membered ring product (P4) and its H‐transfer product (P4.2). The main product of second dominant reaction pathway is a silicic bis‐heterocyclic compound (P5). © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 |
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Keywords: | dimethyl‐silylene carbene reaction mechanism potential energy surface |
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