The C=N?C-X σ-hole interaction acts as a conformational lock

Article abstract of DOI:10.1039/c6nj02622b

An interesting C=N?C-X conformation lock, which determines the linear alignment of the C=N and C-X fragments, has been found for the first time and is rationalized by density functional theory calculations. Second-order perturbation theory analysis based on the NBO method further reveals that the nature of the C=N?C-X interaction is mainly the lp(C=N) → σ*(C-X) interaction.