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Phenomena Susceptible to Experiment or Computation Lone Pair Effects

Phenomena Susceptible to Experiment or Computation Lone Pair Effects [Pg.29]

Just one comparison is made here, that between 75 and 76, but there are many others of similar type that could be studied if preferred. [Pg.29]

It is here proposed that the key plausibly lies in the directionality of the Z lone pair, as in 3. If this can interact with the antibonding orbital of C=C or C=N, as in 75b or 76a, there will be an increase in the electron density of the double bond, C=C or C=N, which should increase its chemical reactivity. While C=N in 76a represents a dead end, the formation of 75b should be aided by this factor. Quantification of both reactions for Z = O, S, and NH would be valuable and could be pursued experimentally or by computation if, by the former, Z= NH would need [Pg.29]




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Computational experiment

Computer experiments

Effective pairs

Experiments paired

Lone pair effect

Lone pairs

Pair Phenomena

Susceptibility effect

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