Ab initio study of the mechanism of forming a spiro‐heterocyclic ring compound involving Si and Ge from dichlorosilylene germylidene(Cl2SiGe:) and formaldehyde. Issue 10 (15th November 2012)

• Record Type: Journal Article
• Authors: Lu, Xiuhui; Lian, Zhenxia; Liu, Dongting; Bao, Weijie
• Is Part Of: International journal of quantum chemistry. Volume 113:Issue 10(2013:May 15)
• Page Start: 1562
• Page End: 1567
• Publication Date: 2012-11-15
• Subjects: Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.24361
• Languages: English
• ISSNs: 0020-7608

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>The mechanism of the cycloaddition reaction between singlet dichlorosilylene germylidene (Cl₂SiGe:) and formaldehyde has been investigated with the CCSD(T)//MP2/6‐31G* method. From the potential energy profile, it could be predicted that the reaction has one dominant reaction pathway. The reaction rule presented is that the two reactants first form a four‐membered Si‐heterocyclic ring germylene through the [2 + 2] cycloaddition reaction. Because of the 4p unoccupied orbital of Ge atom in the four‐membered Si‐heterocyclic ring germylene and the π orbital of formaldehyde forming a π→p donor–acceptor bond, the four‐membered Si‐heterocyclic ring germylene further combines with formaldehyde to form an intermediate. Because the Ge atom in intermediate undergoes sp3 hybridization after transition state, then, the intermediate isomerizes to a spiro‐heterocyclic ring compound involving Si and Ge via a transition state. © 2012 Wiley Periodicals, Inc.</p> </abstract>