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Systematic Strategy for Designing Immidazolium Containing Precursors To Produce N-Heterocyclic Carbenes: A DFT Study

Title
Systematic Strategy for Designing Immidazolium Containing Precursors To Produce N-Heterocyclic Carbenes: A DFT Study
Authors
Baek, Kyung YupJo, Ji HyeMoon, Jong HunYoon, JuyoungLee, Jin Yong
Ewha Authors
윤주영
SCOPUS Author ID
윤주영scopus
Issue Date
2015
Journal Title
JOURNAL OF ORGANIC CHEMISTRY
ISSN
0022-3263JCR Link
Citation
vol. 80, no. 3, pp. 1878 - 1886
Publisher
AMER CHEMICAL SOC
Indexed
SCI; SCIE; SCOPUS WOS
Abstract
A series of cationic N-heterocyclic carbene (NHC) precursors that can be utilized as fluorescent chemosensors for carbon dioxide capture were investigated by density functional theory (DFT) calculations. Activation energy barriers for the reactions of the cationic NHC precursors and hydrogen carbonate (HCO3) based on intrinsic reaction coordinate (IRC) profiles as well as proton affinity of the precursors were compared. The calculated proton affinity of 1-ethyl-3-methylimidazol-2-yliene was in good agreement with experimental one within the margin of error. We clarified main factors to lower the activation energy barrier based on the correlation among the number of N-heterocyclic functional group, aromatic ring size, and structural characteristics for the candidate compounds. On the basis of the results, it was verified that some of our model systems spontaneously generate NHCs without any specific catalyst.
DOI
10.1021/jo502891z
Appears in Collections:
자연과학대학 > 화학·나노과학전공 > Journal papers
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