Nucleophilicities of the simplest saturated and unsaturated hydrocarbons
Nucleophilicities N of prototype saturated and unsaturated hydrocarbons methane, ethane, cyclopropane, ethyne and ethene when acting as Lewis bases were determined from the dissociation energies D of the hydrogen-bond complexes B…HX calculated ab initio, where B is the hydrocarbon and HX is variousl...
| Autores: | , |
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| Formato: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2023 |
| País: | España |
| Recursos: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/341936 |
| Acesso em linha: | http://hdl.handle.net/10261/341936 |
| Access Level: | acceso abierto |
| Palavra-chave: | Hydrogen bond Nucleophilicity Inductive effect Simple hydrocarbons as H-bond acceptors |
| Resumo: | Nucleophilicities N of prototype saturated and unsaturated hydrocarbons methane, ethane, cyclopropane, ethyne and ethene when acting as Lewis bases were determined from the dissociation energies D of the hydrogen-bond complexes B…HX calculated ab initio, where B is the hydrocarbon and HX is variously HF, HCl, HBr, HI, HCN, HCCH and HCP. The values of N obtained were 0.712(31), 0.736(32), 0.283(44), 2.561(73), 2.604(51) for methane, ethane, cyclopropane, ethyne and ethene, respectively. The inductive effect of the methyl group when ethyne is methylated was also investigated. |
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