Quantum-chemical modeling of strength of organometallic bonds in oil

Advances and Challenges in the Molecular Characterization of Petroporphyrins

“…124,129,130 The evaluation of metal-organic bond energy was investigated more recently using quantum chemistry calculations. 132 Finally, an accurate description of the electronic structure of metal-organic compounds requires the use of an adapted quantum chemistry formalism. In particular, metal elements present d electrons that are strongly localized and thus require a methodology able to treat the electronic correlation accurately.…”

“…129 The binding energies of the metal center and the porphyrins were investigated to assess the stability of the organo-metallic complexes and routes of conversion reactions in catalytic systems. 130,148 Vanadyl porphyrins possess the strongest binding energies followed by nickel and iron. 130 One reason for the interest in the metal porphyrins reactivity concerns the demetallization steps achieved through hydrodemetallization or hydrotreating, as reported for nickel porphyrins and vanadyl porphyrins.…”

“…130,148 Vanadyl porphyrins possess the strongest binding energies followed by nickel and iron. 130 One reason for the interest in the metal porphyrins reactivity concerns the demetallization steps achieved through hydrodemetallization or hydrotreating, as reported for nickel porphyrins and vanadyl porphyrins. 149,150 DFT calculations contributed to determining the more likely pathways for the hydrogenation of nickel porphyrins and the detection of the intermediate.…”

“…The evaluation of metal–organics bond energy was investigated more recently using quantum chemistry calculations . Finally, the accurate description of the electronic structure of metal–organic compounds needs to use an adapted quantum chemistry formalism.…”

“…Several groups investigated the catalytic potential of petroleum-derived metalloporphyrins and their reactivity in crude oil . The binding energies of the metal center and the porphyrins were investigated to assess the stability of the organo-metallic complexes and routes of conversion reactions in catalytic systems. , Vanadyl porphyrins possess the strongest binding energies followed by nickel and iron …”