III International Conference

PP-I-62atoms to PhePA molecule. In so doing the partial negative charges on carbon atoms of triplebond increase with their evenly distribution in complex Ni + PhePA and with their greaterpolarization in complex Zn + PhePA by comparison with individual PhePA molecule. TheC≡C bond length increases by 0,100 Å in complex Ni + PhePA and by 0,030 Å in complexZn + PhePA that is enough for the successful adding of hydrogen.In complex Zn + CA the interaction of Zn atom with carbons of the ethylenic bond fallsoff, but it enhances with oxygen of OH-group. The small negative charge (-0,055) appears onZn atom. The C=C bond elongates negligible (by 0,006 Å), and its hydrogenation does nothappen. To put this another way, the hydrogenation of C=C bond on Zn catalyst is impassiblebecause of the discrepancy of orbital symmetry of the interacting molecular orbitals of CAmolecule and Zn atomic orbitals.In complex Ni + CA the interaction of Ni atom with ethylenic π-bond weakens too, butsupplements with the connecting of oxygen atom. This can be illustrated by the values ofbond orders: in complex Ni + PhePA they are equal to 1,011 and 0,999 for NiּּּC 1 andNiּּּC 2 bonds. In complex Ni + CA they are 0,821 and 0,733, and 0,336 for NiּּּO bond. TheC=C bond length grows by 0,132 Å (by a comparison with CA molecule), and hydrogen addswithout hindrance to the bond.References1. Bekenova U.B., Kirilyus I.V., Ivanova N.M., Khrustalev D.P., Do S.V. // Elektrokhimiya, 2003.T.39, N12. P.1434-1436.118