Yi-jian Zhang, Mei-jiang Li, Guo-qiao Lai, Da-cheng Feng, Sheng-yu Feng. Ab initio Study on Structures and Isomerization of Magnesium Fluorosilylenoid H2SiFMgF[J]. Chinese Journal of Chemical Physics , 2008, 21(6): 541-546. doi: 10.1088/1674-0068/21/06/541-546
Citation: Yi-jian Zhang, Mei-jiang Li, Guo-qiao Lai, Da-cheng Feng, Sheng-yu Feng. Ab initio Study on Structures and Isomerization of Magnesium Fluorosilylenoid H2SiFMgF[J]. Chinese Journal of Chemical Physics , 2008, 21(6): 541-546. doi: 10.1088/1674-0068/21/06/541-546

Ab initio Study on Structures and Isomerization of Magnesium Fluorosilylenoid H2SiFMgF

doi: 10.1088/1674-0068/21/06/541-546
Funds:  This work was supported by the National Natural Science Foundation of China (No.20574043) andthe Natural Science Foundation of Shandong Province(No.Z2007B02).
  • Received Date: 2008-05-23
  • The structures and isomerization of magnesium fluorosilylenoid H2SiFMgF were investigated by ab initio molecular orbital theory. Four equilibrium structures and three isomeric transition states were located and fully optimized at the B3LYP/6-31G(d,p) and G3MP2B3 levels, respectively. Based on the B3LYP/6-31G(d,p) optimized geometries, harmonic frequencies of various structures were obtained and 29Si chemical shifts were calculated. The solvent effects were investigated by means of the polarizable continuum model using THF as a solvent at B3LYP/6-31G(d,p) level. Isomerization paths for isomers were confirmed by intrinsic reaction coordinate calculations. The calculated results show that tetrahedral structure has the lowest energy and is the most stable; tetrahedral, three-membered ring, and p-complex structures are suggested to be the experimentally detectable ones; and σ-complex structure has the highest energy and will not exist.
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Ab initio Study on Structures and Isomerization of Magnesium Fluorosilylenoid H2SiFMgF

doi: 10.1088/1674-0068/21/06/541-546
Funds:  This work was supported by the National Natural Science Foundation of China (No.20574043) andthe Natural Science Foundation of Shandong Province(No.Z2007B02).

Abstract: The structures and isomerization of magnesium fluorosilylenoid H2SiFMgF were investigated by ab initio molecular orbital theory. Four equilibrium structures and three isomeric transition states were located and fully optimized at the B3LYP/6-31G(d,p) and G3MP2B3 levels, respectively. Based on the B3LYP/6-31G(d,p) optimized geometries, harmonic frequencies of various structures were obtained and 29Si chemical shifts were calculated. The solvent effects were investigated by means of the polarizable continuum model using THF as a solvent at B3LYP/6-31G(d,p) level. Isomerization paths for isomers were confirmed by intrinsic reaction coordinate calculations. The calculated results show that tetrahedral structure has the lowest energy and is the most stable; tetrahedral, three-membered ring, and p-complex structures are suggested to be the experimentally detectable ones; and σ-complex structure has the highest energy and will not exist.

Yi-jian Zhang, Mei-jiang Li, Guo-qiao Lai, Da-cheng Feng, Sheng-yu Feng. Ab initio Study on Structures and Isomerization of Magnesium Fluorosilylenoid H2SiFMgF[J]. Chinese Journal of Chemical Physics , 2008, 21(6): 541-546. doi: 10.1088/1674-0068/21/06/541-546
Citation: Yi-jian Zhang, Mei-jiang Li, Guo-qiao Lai, Da-cheng Feng, Sheng-yu Feng. Ab initio Study on Structures and Isomerization of Magnesium Fluorosilylenoid H2SiFMgF[J]. Chinese Journal of Chemical Physics , 2008, 21(6): 541-546. doi: 10.1088/1674-0068/21/06/541-546

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