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
Franck Fuster, Christine Dézarnaud-Dandine, Hilaire Chevreau, Alain Sevin
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 (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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