G4MP2, DFT and CBS-Q calculation of proton and electron affinities, gas phase basicities and ionization energies of hydroxylamines and alkanolamines

Journal of Chemical Sciences

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