Investigation of the resonance‐assisted hydrogen bond in model β‐diketones through localized molecular orbital analysis of the spin–spin coupling constants related to the O–H · · · O hydrogen bond |
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| Authors: | M Natalia C Zarycz Patricio F Provasi |
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| Affiliation: | Department of Physics, University of Northeastern CONICET, Corrientes, Argentina |
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| Abstract: | The resonance‐assisted hydrogen bond (HB) phenomenon has been studied theoretically by a localized molecular orbital (LMO) decomposition of the spin–spin coupling constants between atoms either involved or close to the O–H · · · O system of some β‐diketones and their saturated counterparts. The analysis, carried out at the level of the second‐order polarization propagator approximation, shows that the contributions in terms of LMO to the paramagnetic spin orbital and the spin dipolar Ramsey terms proof the importance of the delocalized π‐electron structure supporting the idea of the existence of the resonance‐assisted HB phenomenon phenomenon. The LMO contributions to the Fermi contact term indicate mainly the presence of the HB that may or not be linked to the π‐electrons. Copyright © 2014 John Wiley & Sons, Ltd. |
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| Keywords: | NMR 17O 1H 13C Ramsey contribution to SSCC resonance‐assisted hydrogen bond localized molecular orbitals |
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