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Ability Of Ir And Nmr Spectral Data To Distinguish Between A Tetrel Bond And A Hydrogen Bond, Steve Scheiner
Ability Of Ir And Nmr Spectral Data To Distinguish Between A Tetrel Bond And A Hydrogen Bond, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
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 calculation 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 …