THEORETICAL-STUDY OF THE BONDING OF SC, Y, AND LA SINGLY CHARGED AND DIPOSITIVE IONS TO C2H2, C2H4, AND C3H6

The interaction of the Sc and Y singly charged and dipositive ions with C2H2, C2H4, and C3H6 is studied using electronic structure calculations that include high levels of electron correlation. These results are compared with comparable calculations performed previously for La+ and La2+. For C2H2 and C2H4, all three metal ions insert into the C-C pi-bond, making a three-membered ring. The optimal structures for the MC3H6+ ions all involve rearrangement to make a four-membered ring. The strength of the metal-ligand bond for the singly charged ions follows the order La > Sc almost-equal-to Y. In contrast, the bonds involving the dipositive ions are electrostatic, so that the binding energy increases as the size of the ion decreases, leading to the trend Sc > Y > La.