Title
Experimental and computational gas-phase acidity of cyclic ureas
Date Issued
01 January 2022
Access level
open access
Resource Type
journal article
Author(s)
Publisher(s)
Elsevier B.V.
Abstract
The gas-phase acidities (GA) of three cyclic ureas, imidazolidin-2-one (1H), benzoimidazolinone (2H) and parabanic acid (3H), have been experimentally determined. GA of 1H (1485.1 ± 8.4 kJ mol−1) was derived by equilibrium method using FT-ICR mass-spectrometer, while GAs of 2H (1413.7 ± 9.0 kJ mol−1) and 3H (1334.1 ± 9.0 kJ mol−1) were derived by the extended Cooks kinetic method (EKM) using ESI-TQ mass spectrometer. Quantum chemical calculations, at the Gaussian-n levels of theory (G3 and G4), shed light on structural and electronic effects on the intrinsic acidity of the studied compounds. These calculations confirmed the excellent consistency of our experimental results.
Volume
471
Language
English
OCDE Knowledge area
Química orgánica Ingeniería química
Scopus EID
2-s2.0-85117380237
Source
International Journal of Mass Spectrometry
ISSN of the container
13873806
Sponsor(s)
This work is dedicated to Dra. Ma Victoria Roux (Themochemical Lab of IQFR-CSIC). The support of the Spanish AEI under Project PID2019-111677RB-I00 is gratefully acknowledged. JZDP thanks the experimental technique support of Rocío Ramos and Andrés Guerrero.
Sources of information: Directorio de Producción Científica Scopus