Investigation of the resonance-assisted hydrogen bond in model ß-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H· · ·O hydrogen bond
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 anal...
| Autores: | , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2014 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/16139 |
| Acceso en línea: | http://hdl.handle.net/11336/16139 |
| Access Level: | acceso abierto |
| Palabra clave: | Nmr 17o; 1h; 13c Ramsey Contribution to Sscc Resonance-Assisted Hydrogen Bond Localized Molecular Orbitals https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| Sumario: | 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. |
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