Intermolecular Interactions in Crystals of the Photosensitive Coordination Compounds of Zinc(II)

详细

The distribution of the electron density function in crystals of {[ZnBpe(Me₂Mal)] · H₂O}_n (I) and [Zn(H₂O)₄Bpe₂](HEt₂Mal)₂ (II) is obtained by the periodic DFT calculations. Under UV irradiation, compounds I and II transform into [Zn(Bpe)(Me₂Mal)]₂[Zn₂(Тpcb)(Me₂Mal)₂] · H₂O and {[Zn(H₂O)₄(Bpe)₂]_0.15[Zn(H₂O)₄(Tpcb)]_0.85(HEt₂mMal)₄} (Bpe is 1,2-bis(4-pyridine)ethylene, Тpcb is 1,2,3,4-tetrakis(4-pyridine)cyclobutane, H₂Me₂Mal is dimethylmalonic acid, and H₂Et₂Mal is diethylmalonic acid), respectively. An analysis of intermolecular contacts using Bader’s “Atoms-in-Molecules” theory shows the bonding route and bond critical point between the carbon atoms of the adjacent 1,2-bis(4-pyridine)ethylene molecules. It is established that the common surface of the Voronoi–Dirichlet molecular polyhedra between the photosensitive fragments can serve as a criterion for the possible participation of the molecules in solid-phase photoinduced reactions.