통합 검색 | Korea Science

Jung, Sun-Hwa;Lee, Gee-Hyung;Choe, Joong-Chul
- Bulletin of the Korean Chemical Society
- /
- 제32권11호
- /
- pp.3873-3879
- /
- 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
- /
- 제35권3호
- /
- pp.721-724
- /
- 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

김덕현
- 공업화학
- /
- 제8권1호
- /
- pp.39-48
- /
- 1997
카본전극을 이용한 양극산화을 통해 1,1-Bis-(3,4-dimethoxyphenyl)ethane으로부터 $CH_3CN$이나 $CH_2Cl_2/TFA$-혼합용액계에서 Intramolecular cyclizatlon 반응이 일어났다. Intramolecular cyclization에 의한 생성물(9-methyl-2,3,6,7-tetramethoxyfluorene)은 출발물질보다 더 쉽게 산화되고, 그에 따른 산화생성물은 $CH_3CN$계에서 불안정하여 낮을 수율을 나타냈다. TFA가 존재하는 계에서는 Fluorene 유도체의 산화생성물인 radical cation이 안정하여 환원 후에 더 좋은 수율로 합성할 수 있었다.
PDF

Khandelwal, Manish;Hwang, In-Chul;Nair, Prakash Chandran R.;Lee, Jung-Woo
- Bulletin of the Korean Chemical Society
- /
- 제33권4호
- /
- pp.1190-1198
- /
- 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
- 한국자기공명학회논문지
- /
- 제8권2호
- /
- pp.86-95
- /
- 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.
PDF