论文信息 - Molecular structure and polarity of the C3NH carbene

Molecular structure and polarity of the C3NH carbene

Ab initio MP2/4-31G** calculations indicate that the most stable form of C 3 NH is bent and singlet and that the linear structure corresponds to a maximum. The effect of changing the CNH angle on the total energy is slight, but it is quite pronounced on the molecular polarity. The wider angle tends to increase the polarity of C 3 NH. MP2/4-31G** calculations predict a difference of polarity between linear and bent structures of 0.8 D

J. B. P. D. Silva | M. Ramos

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