Gas-phase proton affinity and basicity of hydroxybenzophenones Carlos L.R. es_PE Loro H. es_PE Lago A.F. es_PE Dávalos J.Z. es_PE 2024-05-30T23:13:38Z 2024-05-30T23:13:38Z 2018
dc.description 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.
dc.description.abstract 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.
dc.description.sponsorship Consejo Nacional de Ciencia, Tecnología e Innovación Tecnológica - Concytec
dc.identifier.scopus 2-s2.0-85054821801
dc.language.iso eng
dc.publisher Elsevier B.V.
dc.relation.ispartof Chemical Physics Letters
dc.rights info:eu-repo/semantics/openAccess
dc.subject Proton affinity
dc.subject Alkalinity es_PE
dc.subject Computation theory es_PE
dc.subject Gases es_PE
dc.subject Ketones es_PE
dc.subject Mass spectrometry es_PE
dc.subject Plants (botany) es_PE
dc.subject B3LYP es_PE
dc.subject B3LYP/6-311++G es_PE
dc.subject DFT calculation es_PE
dc.subject ESI-TQ MS es_PE
dc.subject Gasphase es_PE
dc.subject Hydroxybenzophenone es_PE
dc.subject Isomers es_PE
dc.title Gas-phase proton affinity and basicity of hydroxybenzophenones
dc.type info:eu-repo/semantics/article