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Jung, Sun-Hwa;Lee, Gee-Hyung;Choe, Joong-Chul
- Bulletin of the Korean Chemical Society
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- v.32 no.11
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- pp.3873-3879
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- 2011
The potential energy surface (PES) for the isomerizations and dissociations of the acrylonitrile radical cation was determined from the CBS-QB3 and CBS-APNO calculations. The Rice-Ramsperger-Kassel-Marcus model calculations were performed based on the PES in order to predict the competitions among the dissociation channels. The mechanisms for the loss of $H^{\bullet}$, $H_2$, $CN^{\bullet}$, HCN, and HNC were proposed. The $C_3H_2N^+$ ion formed by loss of $H^{\bullet}$ was predicted as a mixture of $CH{\equiv}C-C=NH^+$, $CH{\equiv}C-N{\equiv}CH^+$, and $CH_2=C-C{\equiv}N^+$. Furthermore $CH{\equiv}C-C{\equiv}N^{+{\bullet}}$ was formed mainly by a consecutive 1,2-H shift and 1,2-H2 elimination.
https://doi.org/10.5012/bkcs.2011.32.11.3873 인용 PDF KSCI

Yim, Min Kyoung;Jung, Sun Hwa;Choe, Joong Chul
- Bulletin of the Korean Chemical Society
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- v.35 no.3
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- pp.721-724
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- 2014
We have explored the potential energy surface for the dissociation of the pyridazine molecular ion using G3 model calculations. The pathways have been obtained for the formation of five possible $C_4H_4^{+{\bullet}}$ isomers by the loss of $N_2$ and the consecutive $H^{\bullet}$ loss. It is predicted that the methylenecyclopropene radical cation is the predominant product in the loss of $N_2$, which is formed via the allenylcarbene radical cation, and $CH_2=C-C{\equiv}CH^+$ is the predominant product in the consecutive $H^{\bullet}$ loss.
https://doi.org/10.5012/bkcs.2014.35.3.721 인용 PDF KSCI KPUBS HTML

Kim, Duk-Hyun
- Applied Chemistry for Engineering
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- v.8 no.1
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- pp.39-48
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- 1997
The intramolecular cyclization of 1,1-bis-(3,4-dimethoxyphenyl)ethane was shown to take place upon anodic oxidation at carbon electrodes in acetonitrile or in a solvent-mixture containing dichloromethane, trifluoroacetic acid(TFA). Yields are low in the former solvent due to the fact that the cyclized product (9-methyl-2,3,6,7-tetramethoxyfluorene) is more easily oxidized than it's precursor and the oxidation product is not stable. In the presence of TFA, the cation radical derived from the oxidation of the cyclized product is stabilized thus, after reduction may be isolated with better yields.
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Khandelwal, Manish;Hwang, In-Chul;Nair, Prakash Chandran R.;Lee, Jung-Woo
- Bulletin of the Korean Chemical Society
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- v.33 no.4
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- pp.1190-1198
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- 2012
Three hydroquinone dimethyl ether derivatives have been synthesized and characterized by X-ray diffraction. The electron donating properties were evaluated by using UV-vis spectroscopy, cyclic voltammetry and by ESR spectroscopy. The microcrystalline cation-radical salts of the three donor molecules were also isolated by using antimony pentachloride, a single electron Lewis acid oxidant.
https://doi.org/10.5012/bkcs.2012.33.4.1190 인용 PDF KSCI

Kwon, Sun-Young;Seo, Young-Joo;Lee, Yang-Joo;Noh, Dong-Youn;Lee, Hong-In
- Journal of the Korean Magnetic Resonance Society
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- v.8 no.2
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- pp.86-95
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- 2004
A Cu(I) complex with an asymmetric TTF derivative (CET-EDTTTF) is prepared from the slow-diffusion method using CET-EDTTTF and Cu(I)Br solutions and characterized by X-ray crystallography and EPR spectroscopy. Structural analysis shows Cu(I) ions are tetrahedrally coordinated to two bridging bromides, one terminal bromide, and one S atom from CET-EDTTTF. Detailed geometrical and EPR analysis identified that the dimmer molecule contains [Cu$_2Br_4]^{2-}$ anion between two [CET-EDTTTF]$^+$ radical cations. Single-crystal EPR investigation of the complex reveals that the ganisotropy is unusually big, compared to those of the previously reported TTF+ cation radicals, implying that there is significant contribution of the Cu d-orbital to the HOMO of the complex.
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