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Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 Models

✍ Scribed by Christopher J. Cramer; Armagan Kinal; Marta Wloch; Piotr Piecuch; Laura Gagliardi


Book ID
101993656
Publisher
John Wiley and Sons
Year
2007
Weight
11 KB
Volume
38
Category
Article
ISSN
0931-7597

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✦ Synopsis


Abstract

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On the relative stability of side-on and
✍ Giovanni Ciullo; Marzio Rosi; Antonio Sgamellotti; Carlo Floriani πŸ“‚ Article πŸ“… 1991 πŸ› Elsevier Science 🌐 English βš– 559 KB

Ab initio" calculations have been performed on the systems NiN2 and Ni( PHz),N, to investigate the relative stability ofendon and side-on coordination of dinitrogen to Ni". The results indicate that both the x-back-donation and the reduction in the o repulsion are important factors in the descriptio