Theoretical prediction of proton and electron affinities, gas phase basicities, and ionization energies of sulfinamides

Ghahremani, Masoumeh; Bahrami, Hamed; Douroudgari, Hamed; Vahedpour, Morteza

doi:10.1007/s11224-019-01401-1

Cited by 2 publications

(1 citation statement)

References 32 publications

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“…Multifunctional molecules possess some potential protonation sites; therefore, their topical proton affinities (TPAs) are measured as follows (2) 25 where M stands for a molecule, X for its specific protonation site, and M∼X for a molecule with a certain protonation site. Regarding barbituric acid, X signifies a specific protonation site, including N or O atoms.…”

Section: Methodsmentioning

confidence: 99%

Investigation of corona discharge ionization of barbituric acid using ion mobility spectrometry along with quantum chemical calculations

Ghahremani

Salehabadi

Bahrami

et al. 2021

Eur J Mass Spectrom (Chichester)

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This study aimed at examining atmospheric-pressure chemical ionization of barbituric acid through the corona discharge ion mobility spectrometry (CD-IMS) and the quantum chemical calculations. The results indicated two product ion peaks in the IMS spectrum of barbituric acid. The thermal decomposition of the barbituric acid sample was investigated by scanning the temperature of the injection port and analyzing the temporal evolution of the IMS peaks over elapsed time. It was found that the barbituric acid sample was not thermally decomposed in the injection port of the instrument. Experimental evidences were collected by changing the reactant ions, concentration of barbituric acid sample, and IMS cell temperature. The two observed peaks were then assigned to cationic form and oxygen protonated isomers of barbituric acid. The positions of the product ion peaks were explicated considering the dipole moments of the product ions.

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Section: Methodsmentioning

confidence: 99%