TY - JOUR
T1 - Electron transfer induced decomposition in potassium–nitroimidazoles collisions: An experimental and theoretical work
AU - Mendes, Mónica
AU - García, Gustavo
AU - Bacchus-Montabonel, Marie Christine
AU - Limão-Vieira, Paulo
N1 - info:eu-repo/grantAgreement/FCT/5876/147258/PT#
info:eu-repo/grantAgreement/WT/Neuroscience and Mental Health/200855#
PD/BD/106038/2015
UID/FIS/00068/2019
PTDC/FIS-AQM/31281/2017
PD/00193/2012
project no. FIS2016-80440
PY - 2019/12/2
Y1 - 2019/12/2
N2 - Electron transfer induced decomposition mechanism of nitroimidazole and a selection of analogue molecules in collisions with neutral potassium (K) atoms from 10 to 1000 eV have been thoroughly investigated. In this laboratory collision regime, the formation of negative ions was timeof-flight mass analyzed and the fragmentation patterns and branching ratios have been obtained. The most abundant anions have been assigned to the parent molecule and the nitrogen oxide anion (NO2–) and the electron transfer mechanisms are comprehensively discussed. This work focuses on the analysis of all fragment anions produced and it is complementary of our recent work on selective hydrogen loss from the transient negative ions produced in these collisions. Ab initio theoretical calculations were performed for 4-nitroimidazole (4NI), 2-nitroimidazole (2NI), 1-methyl-4(Me4NI) and 1-methyl-5-nitroimidazole (Me5NI), and imidazole (IMI) in the presence of a potassium atom and provided a strong basis for the assignment of the lowest unoccupied molecular orbitals accessed in the collision process.
AB - Electron transfer induced decomposition mechanism of nitroimidazole and a selection of analogue molecules in collisions with neutral potassium (K) atoms from 10 to 1000 eV have been thoroughly investigated. In this laboratory collision regime, the formation of negative ions was timeof-flight mass analyzed and the fragmentation patterns and branching ratios have been obtained. The most abundant anions have been assigned to the parent molecule and the nitrogen oxide anion (NO2–) and the electron transfer mechanisms are comprehensively discussed. This work focuses on the analysis of all fragment anions produced and it is complementary of our recent work on selective hydrogen loss from the transient negative ions produced in these collisions. Ab initio theoretical calculations were performed for 4-nitroimidazole (4NI), 2-nitroimidazole (2NI), 1-methyl-4(Me4NI) and 1-methyl-5-nitroimidazole (Me5NI), and imidazole (IMI) in the presence of a potassium atom and provided a strong basis for the assignment of the lowest unoccupied molecular orbitals accessed in the collision process.
KW - Electron transfer
KW - Fragmentation pattern
KW - Negative ions
KW - Nitroimidazoles
KW - Time-of-flight (TOF) mass spectrometry
UR - http://www.scopus.com/inward/record.url?scp=85076348881&partnerID=8YFLogxK
U2 - 10.3390/ijms20246170
DO - 10.3390/ijms20246170
M3 - Article
C2 - 31817793
AN - SCOPUS:85076348881
VL - 20
JO - International Journal of Molecular Sciences
JF - International Journal of Molecular Sciences
SN - 1422-0067
IS - 24
M1 - 6170
ER -