Journal Article DFT calculation EDA-NOCV QTAIM 7440-44-0 Carbon Carbone-iron E1UOL152H7 EC 1.18.6.1 FeN2 pairwise interaction energy Iron Ligands N762921K75 Nitrogen Nitrogenase QTAIM and EDA-NOCV analyses Research Support, Non-U.S. Gov't benzyne/aryne precursor bonding and stability cAAC-silylone/germylone-metalcarbonyl cyclic alkyl(amino) carbene dihydrogen binding and activation dinitrogen binding electron-sharing versus dative bond energy decomposition analysis coupled with natural orbital for chemical valence (EDA-NOCV) intrinsic and pairwise interaction energies of BN2B versus FeN2Fe theoretical calculations (DFT, EDA-NOCV)