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Theoretical study of mechanism of cycloaddition reaction between dichloro‐germylene carbene (Cl~2~GeC:) and aldehyde by Xiu Hui Lu; Xin Che; Le Yi Shi; Jun Feng Han; Zhen Xia Lian is a Physics and Astronomy article available to read on EtoBox.

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## Abstract The mechanism of the cycloaddition reaction between singlet dichloro‐germylene carbene and aldehyde 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 channel (A) consists of four steps: (1) the two reactants (R1, R2) first form an intermediate INT2 through a barrier‐free exothermic reaction of 142.4 kJ/mol; (2) INT2 then isomerizes to a four‐membered ring compound P2 via a transition state TS2 with energy barrier of 8.4 kJ/mol; (3) P2 further reacts with aldehyde (R2) to form an intermediate INT3, which is also a barrier‐free exothermic reaction of 9.2 kJ/mol; (4) INT3 isomerizes to a germanic bis‐heterocyclic product P3 via a transition state TS3 with energy barrier of 4.5 kJ/mol. The process of channel (B) is as follows: (1) the two reactants (R1, R2) first form an intermediate INT4 through a barrier‐free exotherm

Who reads Theoretical study of mechanism of cycloaddition reaction between dichloro‐germylene carbene (Cl~2~GeC:) and aldehyde?

Author

Xiu Hui Lu; Xin Che; Le Yi Shi; Jun Feng Han; Zhen Xia Lian

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

2011

Language

EN

Field

Physics and Astronomy (Physical Sciences)