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ISSN 1998-9539

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Complexes of Ca(II), Ni(II) and Zn(II) with hemi- and dicarbahemiporphyrazines: molecular structure and features of metal-ligand bonding

A.V. Eroshin, A.A. Otlyotov, Yu.A. Zhabanov, V.V. Veretennikov, M.K. Islyaikin

 

DOI 10.6060/mhc201026z

 

Equilibrium geometry and electronic structures of Ca(II), Ni(II) and Zn(II) complexes with hemi- and dicarbahemiporphyrazines were determined by DFT calculations at PBE0/pcseg-2 level followed by natural bond orbital (NBO) analysis of the electron density distribution.