| Abstract: | Investigation of structural features and conformational transformations of the hydrazine molecule in open single walled carbon nanotubes using the hybrid DFT method PBE/3ζ revealed in most cases the contraction of the N–N bond length, decrease in its order, generation of a positive or negative charge on the encapsulated molecule and a substantial decrease in the rotation barrier about the N–N bond caused by stabilization of the local maximum (anti-form) apparently, due to attenuation of the hyperconjugation effect in the hydrazine molecule. In one of clusters this form becomes the global minimum on the potential energy surface. |
