引用本文:
Ji Hai LI, Sheng Yu FENG, Jian Jun GAO. Theoretical Study on the Molecular Orbital and Stabilization Energy of Substituted Lithium Carbene Cations[J]. Chinese Chemical Letters,
1998, 9(4): 411-414.
Citation: Ji Hai LI, Sheng Yu FENG, Jian Jun GAO. Theoretical Study on the Molecular Orbital and Stabilization Energy of Substituted Lithium Carbene Cations[J]. Chinese Chemical Letters, 1998, 9(4): 411-414.
Citation: Ji Hai LI, Sheng Yu FENG, Jian Jun GAO. Theoretical Study on the Molecular Orbital and Stabilization Energy of Substituted Lithium Carbene Cations[J]. Chinese Chemical Letters, 1998, 9(4): 411-414.
Theoretical Study on the Molecular Orbital and Stabilization Energy of Substituted Lithium Carbene Cations
摘要:
The stabilization energies of substituted lithium carbene cations were calculated by using ab initio molecular orbital theory, and the relationship between the stabilization energies and molecular orbitals was discussed. The substituents with n donor engender strong stabilization to CH2Li+. The calculations show the Y-C* bond lengths of cations become shorter and H-Y bond lengths longer than those of corresponding neutral molecules.
English
Theoretical Study on the Molecular Orbital and Stabilization Energy of Substituted Lithium Carbene Cations
Abstract:
The stabilization energies of substituted lithium carbene cations were calculated by using ab initio molecular orbital theory, and the relationship between the stabilization energies and molecular orbitals was discussed. The substituents with n donor engender strong stabilization to CH2Li+. The calculations show the Y-C* bond lengths of cations become shorter and H-Y bond lengths longer than those of corresponding neutral molecules.
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Key words:
- ab initio molecular orbital
- / stabilization energy
- / lithium carbene cation
- / engender
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