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| Título: | Gas-phase proton affinity and basicity of hydroxybenzophenones |
Autor: | Carlos, Luis R.; Loro, Héctor; Lago, A.F.; Dávalos, J.Z. CSIC ORCID | Palabras clave: | Hydroxybenzophenone Proton affinity Basicity ESI-TQ MS B3LYP |
Fecha de publicación: | 12-oct-2018 | Editor: | Elsevier BV | Citación: | Chemical Physics Letters 713: 132-136 (2018) | Resumen: | The gas-phase Proton Affinity (PA) and Basicity (GB) of 2-, 3- and 4-hydroxybenzophenone isomers have been experimentally determined by the Extended Kinetic Cooks Method (EKCM), using ESI-TQ Mass Spectrometry. Our results show that 4-hydroxybenzophenone isomer (PA = 912.6 ± 8.4 kJ·mol) is in the order of 10 kJ·mol more basic than the 2- and 3-hydroxybenzophenones isomers. The results have been rationalized and discussed by means of computational DFT calculations at B3LYP/6-311++G(d,p) level of theory. | Descripción: | 5 p., 4 fig., 1 tab., 1 ap. | Versión del editor: | http://dx.doi.org/10.1016/j.cplett.2018.10.033 | URI: | http://hdl.handle.net/10261/212583 | DOI: | 10.1016/j.cplett.2018.10.033 | Identificadores: | doi: 10.1016/j.cplett.2018.10.033 issn: 0009-2614 |
| Aparece en las colecciones: | (IQF) Artículos |
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