Figure 1. Atomic structure of P/AGNR-11 complex in O2 coordination. The
distance between the fragments is 3.7 Å. Carbon atoms of AGNR-11 are
denoted in white, carbon atoms of P are denoted in purple, hydrogen
atoms are denoted in blue.
The relative energies of spin states of FeP/AGNR are presented in Table
2. It was found that among 3 possible spin states (singlet, triplet,
quintet), the Fe d 6 triplet state with two
unpaired electrons in dyz anddxz orbitals (Figure 2) is energetically
preferable, which coincides with previous theoretical
data19 at GGA PBE level of theory. The energy
differences between triplet and singlet and triplet and quintet states
in infrared energy region (40 and 28 kcal/mol, respectively) directly
indicate possible optical activity and spin-flip transitions in FeP
complex atop AGNR.
Table 2. Relative energies of the FeP complex in different spin states.