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Title

Gas-phase proton affinity and basicity of hydroxybenzophenones

AuthorsCarlos, Luis R.; Loro, Héctor; Lago, A.F.; Dávalos, J.Z.
KeywordsHydroxybenzophenone
Proton affinity
Basicity
ESI-TQ MS
B3LYP
Issue Date12-Oct-2018
PublisherElsevier BV
CitationChemical Physics Letters 713: 132-136 (2018)
AbstractThe 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.
Description5 p., 4 fig., 1 tab., 1 ap.
Publisher version (URL)http://dx.doi.org/10.1016/j.cplett.2018.10.033
URIhttp://hdl.handle.net/10261/212583
DOIhttp://dx.doi.org/10.1016/j.cplett.2018.10.033
Identifiersdoi: 10.1016/j.cplett.2018.10.033
issn: 0009-2614
Appears in Collections:(IQFR) Artículos
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