Publicación:
Gas-phase proton affinity and basicity of hydroxybenzophenones
Gas-phase proton affinity and basicity of hydroxybenzophenones
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Fecha
2018
Autores
Carlos L.R.
Loro H.
Lago A.F.
Dávalos J.Z.
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Elsevier B.V.
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Abstracto
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−1) is in the order of 10 kJ·mol−1 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
The support of the Peruvian Scholarship program UNI-agreement No 167 - 2015 – Fondecyct-UNI, CONCYTEC (Lima, Perú) is gratefully acknowledged. AFL acknowledges the support from the Brazilian funding agencies CNPq, FAPESP and CAPES.
Palabras clave
Proton affinity,
Alkalinity,
Computation theory,
Gases,
Ketones,
Mass spectrometry,
Plants (botany),
B3LYP,
B3LYP/6-311++G,
DFT calculation,
ESI-TQ MS,
Gasphase,
Hydroxybenzophenone,
Isomers