DFT investigation of stability, electronic and optical properties of coordination of C20 corannulene to Fe(CO)4

Four coordination modes of Fe(CO)4 fragment to C20-corannulene were optimized at the mPW1PW91/6-311G(d, p) and B3LYP*/6-311G(d,p) levels of theory. Energetic stability of these isomers were illustrated. The interaction of between C20 and Fe(CO)4 fragments was evaluated with independent gradient model (IGM). Dipole moment values, polarizability parameters and non-linear optical properties of these complexes were investigated at mPW1PW91/6-311G(d,p)//B3LYP*/6-311G(d,p) levels. The incident-frequency (omega) effect was illustrated on the polarizability and first hyperpolarizability at applied frequencies of 694.56 nm with direct current second harmonic generation (DCSHG). Natural bond orbital analysis computations were employed for clarification the characterizations of Fe-C bonds.