Crystal orbital bond order

At the end of Section 10.1 the Mulliken overlap population is mentioned as a quantity related to the bond order. A corresponding quantity for solids was introduced by R. Hoffmann the crystal orbital overlap population (COOP). It is a function that specifies the bond strength in a crystal, all states being taken into account by the Mulliken overlap populations Its calculation requires a powerful computer however, it can... 

Finally, we study the atom-atom and orbital-orbital interactions by evaluation of the crystal orbital overlap population (COOP) and the overlap population (OP) corresponding to bonds and atomic orbitals, in order to analyze... 

Positive charge on Cu and negative charge on N and 0 for model C are large compared with those for model D. The Cu-N and Cu-0 bond orders for model C slightly increase compared with those for model D. These trends are caused by more covalent character of the Cu-0 bond for model C than that for model D. It shows that the Cu-0 bond in aqueous solution is more stable than in crystal. Thus, it is considered that the difference of the shoulders at 8985 eV for spectra c and d is due to the different contribution of Cu Apz and 5pz orbitals to orbitals 40a and 43a by the bond character of the Cu-0 bond for [Cu(cyclam)(H20)2]F2 4H20 in crystal and in aqueous solution. 

Vacuum pyrolysis (210°C, 10 torr) of red [Ru(porph)py2] (439) yields a green dimeric product [Ru(porph)]2 (porph = TPP, OEP, 4-MeTPP). The single crystal X-ray structure of [Ru(OEP)l2 (447) shows Ru—Ru = 2.408 A, Ru—N = 2.050 A with the Ru ion 0.30 A out of the plane of the porphyrin ligands which are twisted by 23.8° with respect to one another. - Paramagnetic shifts in the H NMR spectra of these complexes have been analysed and related to a qualitative molecular orbital diagram suggesting a formal Ru—Ru bond order of two with an electronic configuration The binuclear complexes bind CO in the presence of... 

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