Molecular Structure of M(N13) Compounds with 12-Membered Nitrogen-Containing Cycle and Axial Nitrogen Atom (M = Mn, Fe): Quantum-Chemical Design by DFT Method

Based on the results of a quantum chemical calculation using the DFT method in the B3PW91/TZVP, OPBE/TZVP, M06/TZVP, and M062/Def2TZVP levels, the possibility of the existence of M(N13) chemical compounds (M = Mn, Fe) that are unknown for these elements has been predicted. Data on the structural parameters, the multiplicity of the ground state, APT and NBO analysis, and standard thermodynamic parameters of formation (standard enthalpy ΔfH0, entropy S0, and Gibbs’s energy ΔfG0) for these compounds are presented.