DFT investigation of C-H bond activation of malononitrile in the presence of amines

Title
DFT investigation of C-H bond activation of malononitrile in the presence of amines
Authors
김찬경
Issue Date
2013
Publisher
NEW JOURNAL OF CHEMISTRY
Series/Report no.
NEW JOURNAL OF CHEMISTRY ; Vol37 no.12 Startpage 3920 Endpage 3927
Abstract
DFT investigations of the isomerization and deprotonation of malononitrile by the amines were performed at the B3LYP/6-31++G** level. Calculations indicate that isomerization of malononitrile is difficult to achieve without promoters because of high energy barriers. Basic N atoms in amines can abstract an H atom from malononitrile. Activation barriers for proton abstraction are highly correlated with the available or estimated pKa values of protonated amines. The reaction mechanism can be deduced from the slope of the Bro¨nsted plot. This work suggests an efficient catalyst, N-1, based on computational results.
URI
http://dspace.inha.ac.kr/handle/10505/33143
ISSN
1144-0546
Appears in Collections:
College of Natural Science(자연과학대학) > Chemistry (화학) > Journal Papers, Reports(화학 논문, 보고서)
Files in This Item:
35277.pdfDownload

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

Browse