Photochemistry of the CpNiNO Complex. A Theoretical Study Using Density Functional Theory

Abstract

The photochemistry of the CpNiNO complex has been investigated using density functional theory. The whole potential energy curve along the NiNO angle coordinate is presented for the first time with both ground and metastable states, and transition states connecting the minima. The excited states of the GS, MS(I), and MS(II) species have been calculated using time-dependent density functional theory. Furthermore, the structure of the excited states pertaining to the photochemistry of CpNiNO has been optimized. From these results it is shown that the backward GS <-- MS(II) <-- MS(I) reaction is more efficient than the forward GS --> MS(II) --> MS(I) scheme.