On the nature of the cobalt-nitrogen bond in the CON+2 complex. A theoretical study

The interaction between Co+ and a single N2 molecules have been studied by density functional methods. In particular, the two lowest electronic state of the complex and two different coordination modes, namely end-on and side-on, have been investigated. Our results are in fair agreement with the experimental estimates, especially concerning excitation and bonding energies. Unlike the suggestions arising from rotational spectra, the most stable electronic state has a linear arrangement. A natural bond orbital analysis underlines the importance of the charge transfer mechanism in the metal-nitrogen bond, strongly reducing the role played by electrostatic interactions.