Theoretical study of the mechanism of cycloaddition reaction between dichloro-germylidene and acetaldehyde |
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Authors: | Xiuhui Lu Junfeng Han Yuehua Xu Leyi Shi Zhenxia Lian |
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Institution: | (1) School of Chemistry and Chemical Engineering, University of Jinan, Jinan, 250022, China |
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Abstract: | The mechanism of the cycloadditional reaction between singlet dichloro-germylidene(R1) and (acetaldehyde(R2) has been investigated
with MP2/6-31G* method, including geometry optimization, vibrational analysis and energies for the involved stationary points
on the potential energy surface. From the potential energy profile, we predict that the cycloaddition reaction between singlet
dichloro-germylidene and acetaldehyde has two competitive dominant reaction pathways. Going with the formation of two side
products (INT3 and INT4), simultaneously. The two competitive reactions both consist of two steps: (1) two reactants firstly
form a three-membered ring intermediate (INT1) and a twisted four-membered ring intermediate (INT2), respectively, both of
which are barrier-free exothermic reactions of 44.5 and 63.0 kJ/mol; (2) then INT1 and INT2 further isomerize to a four-membered
ring product (P1) and a chlorine-transfer product (P2) via transitions (TS1 and TS2), respectively, with the barriers of 9.3
and 1.0 kJ/mol; simultaneously, P1 and INT2 react further with acetaldehyde(R2) to give two side products (INT3 and INT4),
respectively, which are also barrier-free exothermic reaction of 65.4 and 102.7 kJ/mol. |
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