Journal of Chemical Sciences | |
G4MP2, DFT and CBS-Q calculation of proton and electron affinities, gas phase basicities and ionization energies of hydroxylamines and alkanolamines | |
Hossein Farrokhpour11  Younes Valadbeigi1  Mahmoud Tabrizchi1  | |
[1] Department of Chemistry, Isfahan University of Technology, Isfahan, 84156-83111, Iran$$ | |
关键词: Alkanolamines; computational methods; proton affinity; heterocyclic compounds; ion mobility spectrometry.; | |
DOI : | |
来源: Indian Academy of Sciences | |
【 摘 要 】
The proton affinities, gas phase basicities and adiabatic ionization energies and electron affinities of some important hydroxylamines and alkanolamines were calculated using B3LYP, CBS-Q and G4MP2 methods. Also, the B3LYP method was used to calculate vertical ionization energies and electron affinities of the molecules. The calculated ionization energies are in the range of 8-10.5 eV and they decrease as the number of carbon atoms increases. Computational results and ion mobility spectrometry study confirm that some alkanolamines lose a water molecule due to protonation at oxygen site and form cationic cyclic compounds. Effect of different substitutions on the cyclization of ethanolamine was studied theoretically.
【 授权许可】
Unknown
【 预 览 】
Files | Size | Format | View |
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RO201912040508787ZK.pdf | 1184KB | download |