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Transition Metal-Olefin Bonding Interactions: A Density Functional Theory Study [ M ( Co ) X ( Æ? 2-C 2 H 3-C 6 H 4-Y) ], Michael John Berninger

Theses and Dissertations

Metal-olefin equilibrium geometries, bond formation energies (Î?E), enthalpies (Î?H), and free energies (Î?G) for a select series of transition (M = Ni, Fe, Cr, Mo and W) metal-olefin carbonyl complexes [M(CO)x(Æ?2-C2H3-C6H4-Y)] have been calculated and compared using density functional theory (DFT), with the BP86 functional under standard state conditions (1 atm, 298.15 K) for the general gas phase formation reaction:

M(CO)x + (C2H3-C6H4-Y) â?? [M(CO)x(Æ?2-C2H3-C6H4-Y)] (1)

Y = NO2, CN, COOH, H, OH, NH2, N(CH3)2

In regards to the electronic modification of the substituent (Y) on styrene at the para position, this study quantitatively investigated the effect of electron-withdrawing and …