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

✍ Scribed by Carlo Adamo; Rossana Telesca; Francesco Lelj

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
463 KB
Volume
254
Category
Article
ISSN
0009-2614

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✦ Synopsis

The interaction between Co + and a single N 2 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 arrangment. 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.

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