Molecular Orbital Calculations on Ground State Nitrilium Betaines
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Molecular orbital calculations for ground state geometries and electronic structures of unsubstituted nitrilium betaines at the MP2/6-31G and the pBP/DN levels of theory were performed. The optimized geometry and the electronic structure for unsubstituted nitrile ylide is compatible with an allenyl form. On the other hand, nitrile oxide is a propargyl form with slightly bent at C1. Geometries of unsubstituted nitrile imines are intermediate between those of the nitrile ylide and the nitrile oxide. Calculations for conjugated nitrilium betaines were also performed at the MP2/6-31G level of theory. The contribution of the propargyl form is larger when an electronegative conjugated group is substituted, since a negative charge at X3 is efficiently stabilized.
- 和歌山県立医科大学の論文
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