Abstract
AbstractThe density function theory (DFT) is to elucidate the electronic structure of bis(dinitrogen) Fe(0) complex, (CNC)Fe_2N2, and its N2 elimination mechanism. (CNC)Fe_2N2 has a low‐spin singlet (S = 0) ground state with a distorted square pyramidal structure. Fragment orbital interaction analysis yields total occupancy of π* orbitals (LUF(4)O and LUF(4)O−1) of apical N3N4 is 0.188 while that of basal N1N2 is 0.187 in S0(CNC)Fe_2N2, suggesting nearly the same activation extent for both basal and apical N2 ligands. The lowest‐lying triplet state T1 (3‐A′) has a repulsive potential energy surface along the FeN3 bong length by PBE functional, while a minimum on T2 state (3‐A″) with higher energy is found by B3LYP functional. The nonadiabatic N2 elimination mechanism of (CNC)Fe_2N2 involves an S0‐T1 states crossing, which lowers the activation energy to 9.7 kcal/mol and produces high‐spin intermediate (CNC)FeN2. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
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