Ab initiocalculations of transition metal complexes

The electronic structure of transition metal carbonyl complexes

“…Recently, the valence electronic structure of metal carbonyls has been the subject of a number of experimental and theoretical studies [2][3][4][5][6], because of the general interest in organometallic chemistry in the coordinative bond in this type of complex. In the case of the carbonyl complexes Ni(CO)4 and Cr(CO) 6, it has been shown [7,8] that Koopmans' theorem predicts the same ordering of IP's as is observed experimentally, i.e.…”

Isonitrile ligand properties as studied by He I/He II photoelectron spectroscopy

“…As a first step we consider the He I spectra of the above mentioned series together with that of the unsubstituted parent compound (Co(CO) 3 NO [28]). The previously published He I spectrum of (t-BuNC)Co(CO) 2 (NO) [6] is also included here for comparison.…”

“…He I spectra of the Co(CO) 3 (NO)_(Ref. [28]) and its isonitrile derivatives, (RNC)Co(CO) 2 (NO) (In case of R = t-Bu, the spectrum was taken from Ref. [6]).…”

Organometallphosphin-substituierte Übergangsmetallkomplexe, XIX [1] Carbonyl-dinitrosyl-organometallphosphin-eisen-Komplexe / Organometalphosphine-substituted Transition Metal Complexes, XIX [1] Carbonyl Dinitrosyl Organometalphosphine Iron Complexes

“…Trotz ungenauer Kenntnis der Änderung der 4s-Elektronendichte am Eisen (Tab. III) bei Einführung von Nitrosylgruppen [14,15], kann festgestellt werden, daß die mit der Änderung der Koordinationszahl des Eisens von 5 nach 4 verbundene Erhöhung des s-Elektronenanteils der P-Fe-Bindung den Ausschlag gibt.…”