Density functional theory study of substituent effects on gas-phase heterolytic Fe-N bond energies of m-G-C6H4NHFe(CO)2(η5-C5H5) and m-G-C6H4N(COMe) Fe(CO)2(η5-C5H5)
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Elsevier BV
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1. Organometallic bond dissociation energies: laser pyrolysis of iron pentacarbonyl, chromium hexacarbonyl, molybdenum hexacarbonyl, and tungsten hexacarbonyl
2. Basis Set Effects in Density Functional Calculations on the Metal−Ligand and Metal−Metal Bonds of Cr(CO)5−CO and (CO)5Mn−Mn(CO)5
3. Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone–ferric complex: DFT study
4. Stability and bonding of carbon(0)‐iron− N 2 complexes relevant to nitrogenase co‐factor: EDA‐NOCV analyses
5. Estimations of Fe0/−1–N2 interaction energies of iron(0)-dicarbene and its reduced analogue by EDA-NOCV analyses: crucial steps in dinitrogen activation under mild conditions
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