View : 20 Download: 0
Systematic Strategy for Designing Immidazolium Containing Precursors To Produce N-Heterocyclic Carbenes: A DFT Study
- Systematic Strategy for Designing Immidazolium Containing Precursors To Produce N-Heterocyclic Carbenes: A DFT Study
- Baek, Kyung Yup; Jo, Ji Hye; Moon, Jong Hun; Yoon, Juyoung; Lee, Jin Yong
- Ewha Authors
- SCOPUS Author ID
- Issue Date
- Journal Title
- JOURNAL OF ORGANIC CHEMISTRY
- vol. 80, no. 3, pp. 1878 - 1886
- AMER CHEMICAL SOC
- SCI; SCIE; SCOPUS
- 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.
- Appears in Collections:
- 자연과학대학 > 화학·나노과학전공 > Journal papers
- Files in This Item:
There are no files associated with this item.
- RIS (EndNote)
- XLS (Excel)
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.