DocumentCode :
3020126
Title :
Theory Study of Different Substituent Length on Structure Property of N-methyl Morpholinium Ionic Liquid
Author :
Li-min, Wang ; De-qing, Chu
Author_Institution :
Fac. of Mater. Sci. & Eng., Tianjin Polytech. Univ., Tianjin, China
fYear :
2010
fDate :
25-27 June 2010
Firstpage :
3122
Lastpage :
3125
Abstract :
By using at density functional theory (DFT) at B3LYP/6-31G* levels, The morpholinium ionic liquid with different substituent length have been studied. The computed results indicate that the ionic liquid formed by N-methyl ethyl morpholinium and a bromine ion has three structure (mon, nop, orth) and six position. Three hydrogen bond have been formed in each position, The hydrogen bond between chlorine ion and hydrogen atom in morpholinium ring is strongest and shortest. The hydrogen bond between bromine ion and hydrogen atom in methyl or ethyl is weaker, which can strengthen the stability of ion pair. For N-methyl ethyl morpholinium, N-methyl propyl morpholinium and N-methyl butyl morpholinium, as the alkyl length becomes longer, the hydrogen bond length between bromine ion and hydrogen atom in morpholinium ring becomes longer, the binding energy between bromine ion and morpholinium with different alkyl length becomes weaker.
Keywords :
binding energy; bond lengths; density functional theory; hydrogen bonds; liquid structure; liquids; organic compounds; B3LYP-6-31G* levels; N-methyl butyl morpholinium; N-methyl morpholinium; N-methyl propyl morpholinium; alkyl length; binding energy; density functional theory; hydrogen bond length; ion pair stability; ionic liquid; Chemical engineering; Control engineering; Density functional theory; Discrete Fourier transforms; Hydrogen; Liquids; Hydrogen bondm Binding energies; Ionic liquid; N-methyl Morpholinium;
fLanguage :
English
Publisher :
ieee
Conference_Titel :
Electrical and Control Engineering (ICECE), 2010 International Conference on
Conference_Location :
Wuhan
Print_ISBN :
978-1-4244-6880-5
Type :
conf
DOI :
10.1109/iCECE.2010.762
Filename :
5631923
Link To Document :
بازگشت