Density Functional Theory Study of the Structure of the Pillared Hofmann Compound Ni(3-Methyl-4,4′-bipyridine)[Ni(CN)4] (Ni-BpyMe or PICNIC-21)

Cockayne, E., Wong-Ng, W., Chen, Y.S., Culp, J.T., & Allen, A.J. Density Functional Theory Study of the Structure of the Pillared Hofmann Compound Ni(3-Methyl-4,4′-bipyridine)[Ni(CN)4] (Ni-BpyMe or PICNIC-21). Journal of Physical Chemistry C, 125(29), 15882-15889. https://doi.org/10.1021/acs.jpcc.1c01896