A theoretical study of the bonding in NO, (NO)2, (NO)2− and (NO)22− using a topological analysis of the electron localization function

Literature Information

Publication Date 2004-05-25
DOI 10.1039/B401310G
Impact Factor 3.676
Authors

Franck Fuster, Christine Dézarnaud-Dandine, Hilaire Chevreau, Alain Sevin


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Abstract

The topological analysis of the ELF function calculated at the DFT level for (NO)2, (NO)2− and (NO)22− reveals a regular variation in the NN bonding. In the neutral species, a very weak attraction results form the fluctuation of a small electron population associated with the N lone pairs. A similar but even weaker attraction is found between the O atoms, thus favouring the cis geometry. The same trends are found in the cis anion, although in the more stable trans isomer a NN bonding basin appears. The latter bonding basin is more pronounced in the dianions. The molecular orbital localization function (MOLF) method which is briefly described, is proposed for gaining information on the σ/π separation.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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