Xiu-hui Lu, Xin Che, Zhen-xia Lian, Yong-qing Li. Ab initio Study of Mechanism of Forming Germanic Bis-Heterocyclic Compound Between Dichloro-Germylene Carbene (Cl2Ge=C:) and Formaldehyde[J]. Chinese Journal of Chemical Physics , 2010, 23(4): 402-408. doi: 10.1088/1674-0068/23/04/402-408
Citation: Xiu-hui Lu, Xin Che, Zhen-xia Lian, Yong-qing Li. Ab initio Study of Mechanism of Forming Germanic Bis-Heterocyclic Compound Between Dichloro-Germylene Carbene (Cl2Ge=C:) and Formaldehyde[J]. Chinese Journal of Chemical Physics , 2010, 23(4): 402-408. doi: 10.1088/1674-0068/23/04/402-408

Ab initio Study of Mechanism of Forming Germanic Bis-Heterocyclic Compound Between Dichloro-Germylene Carbene (Cl2Ge=C:) and Formaldehyde

doi: 10.1088/1674-0068/23/04/402-408
Funds:  This work was supported by the National Natural Science Foundation of China (No.20273066).
  • Received Date: 2010-01-12
  • The mechanism of the cycloaddition reaction of forming germanic bis-heterocyclic compound between singlet dichloro-germylene carbene and formaldehyde has been investigated with CCSD(T)//MP2/6-31G* method, from the potential energy profile, we predict that the re-action has two competitive dominant reaction pathways. The presented rule of this reaction: the 2p unoccupied orbital of the C atom in dichloro-germylene carbene insert the π orbital of formaldehyde from oxygen side, resulting in the formation of intermediate. In the interme-diate and between two reactants, because of the two bonding π orbital in dichloro-germylene carbene and formaldehyde have occurred [2+2] cycloaddition reaction, forming two four-membered ring compounds in which Ge and O are in the opposite orientation and in the syn-position, respectively. Because of the unsaturated property of C atom from carbene in the two four-membered ring compounds, they further reacts with formaldehyde, resulting in the generation of two germanic bis-heterocyclic compounds.

     

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