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- W2891394664 abstract "The placement of a nucleophile X along the R-CH3 axis of a methyl group can be described as either a trifurcated H bond or as a tetrel bond between C and X. Quantum calculations of the vibrational and NMR spectral features of a number of systems are used to provide a framework by which to distinguish between the presence of a tetrel or H bond. Both cationic and neutral methyl-containing Lewis acids (SMe3+, NMe4+, SMe2) are paired with both neutral and anionic Lewis bases (NH3, OH2, OCHNH2, OCH3–, OH–, HCOO–). As the base is moved away from the R-CH3 axis of the Lewis acid (tetrel bond) toward a position along a CH axis (CH···X H bond), the methyl stretching frequencies shift to the red, and the bending modes shift to the blue. This modification in the geometry also causes the methyl C atom NMR chemical shielding to increase, while the methyl H atom is progressively deshielded. These changes are of sufficiently large magnitude that they should provide a means to distinguish these two bonding situations from one another." @default.
- W2891394664 created "2018-09-27" @default.
- W2891394664 creator A5085422555 @default.
- W2891394664 date "2018-09-10" @default.
- W2891394664 modified "2023-10-16" @default.
- W2891394664 title "Ability of IR and NMR Spectral Data to Distinguish between a Tetrel Bond and a Hydrogen Bond" @default.
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- W2891394664 doi "https://doi.org/10.1021/acs.jpca.8b07631" @default.
- W2891394664 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30199248" @default.
- W2891394664 hasPublicationYear "2018" @default.
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