Disentanglement of orthogonal hydrogen and halogen bonds via natural orbital for chemical valence: A charge displacement analysis
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DOI: 10.1002/jcc.26165
Abstract: As known, the electron density of covalently bound halogen atoms is anisotropically distributed, making them potentially able to establish many weak interactions, acting at the same time as halogen bond donors and hydrogen bond acceptors.… read more here.
Keywords: displacement analysis; analysis; orbital chemical; charge displacement ... See more keywords
Terminal end-on coordination of dinitrogen versus isoelectronic CO: A comparison using the charge displacement analysis.
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DOI: 10.1002/jcc.26837
Abstract: The metal dinitrogen bonding in a wide series of terminal end-on dinitrogen complexes is investigated with the charge displacement analysis based on natural orbitals of chemical valence (CD-NOCV). The effect of the σ donation and… read more here.
Keywords: terminal end; dinitrogen; charge displacement; charge ... See more keywords