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Kenta Yamada and Nobuaki Koga Variationally determined electronic states for the theoretical analysis of intramolecular interaction. II. Qualitative nature of the P[BOND]O bond in phosphine oxides Journal of Computational Chemistry 34

Version of Record online: 17 SEP 2012 | DOI: 10.1002/jcc.23118

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The nature of the P—O bond in phosphine oxides, which has been extensively studied, is reinvestigated with a recently developed method for analyzing various types of intramolecular interactions. This method provides a more suitable reference state with a target interaction deactivated than existing analysis methods. The results suggest two types of descriptions of the bond, depending on whether the dative P—O single bond is present or absent in the reference state.

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