Chlorodifluoroacetyl Cyanide, ClF2CC(O)CN: Synthesis, Structure, and Spectroscopic Characterization
文献类型：期刊论文
| 作者 | Ramos, Luis A.1; Ulic, Sonia E.1,2; Romano, Rosana M.1; Tong, Shengrui4; Ge, Maofa4; Vishnevskiy, Yuri V.5; Berger, Raphael J. F.5; Mitzel, Norbert W.5; Beckers, Helmut3; Willner, Helge3 |
| 刊名 | INORGANIC CHEMISTRY
 |
| 出版日期 | 2011-10-03 |
| 卷号 | 50期号:19页码:9650-9659 |
| ISSN号 | 0020-1669 |
| DOI | 10.1021/ic201390h |
| 英文摘要 | The novel molecule difluorochloroacetyl cyanide, ClF2CC(O)CN, has been characterized by IR (gas phase, Ar matrix), Raman (liquid), F-19 and C-13 NMR, and photoelectron (PES) spectroscopies; photoionization mass spectrometry (PIMS); and gas electron diffraction (GED). The conformational properties of ClF2CC(O)CN have been studied by joint application of vibrational spectroscopy, GED, and quantum chemical calculations. The existence of two conformers is detected in the gas and liquid phases, in which the C-Cl bond adopts gauche and syn orientations with respect to the C=O group. The computed enthalpy difference is in harmony with the experimental results of the gauche being more stable than the syn conformer by Delta H degrees = 1.3 kcal mol(-1) (MP2/cc-pVTZ). The valence electronic properties and the possible ionization and dissociation processes of the title compound are studied using the PES and PIMS. The experimental first vertical ionization energy of 12.0 eV corresponds to the ejection of an electron of the oxygen lone pairs. Taking into account the properties and broad applications of acyl cyanides, ClF2CC(O)CN is a promising new precursor in preparative chemistry. |
| 语种 | 英语 |
| WOS记录号 | WOS:000295115000054 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/73551]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Della Vedova, Carlos O. |
| 作者单位 | 1.Natl Univ La Plata, Fac Ciencias Exactas, Dept Quim, CEQUINOR UNLP CONICET, RA-1900 La Plata, Argentina 2.Univ Nacl Lujan, Dept Ciencias Basicas, RA-6700 Lujan, Argentina 3.Berg Univ Wuppertal, Fachbereich Anorgan Chem C, D-42097 Wuppertal, Germany 4.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China 5.Univ Bielefeld, Lehrstuhl Anorgan Chem & Strukturchem, D-33615 Bielefeld, Germany 6.Lab Serv Ind & Sistema Cient UNLP CIC CONICET, Buenos Aires, DF, Argentina |
| 推荐引用方式 GB/T 7714 | Ramos, Luis A.,Ulic, Sonia E.,Romano, Rosana M.,et al. Chlorodifluoroacetyl Cyanide, ClF2CC(O)CN: Synthesis, Structure, and Spectroscopic Characterization[J]. INORGANIC CHEMISTRY,2011,50(19):9650-9659. |
| APA | Ramos, Luis A..,Ulic, Sonia E..,Romano, Rosana M..,Tong, Shengrui.,Ge, Maofa.,...&Della Vedova, Carlos O..(2011).Chlorodifluoroacetyl Cyanide, ClF2CC(O)CN: Synthesis, Structure, and Spectroscopic Characterization.INORGANIC CHEMISTRY,50(19),9650-9659. |
| MLA | Ramos, Luis A.,et al."Chlorodifluoroacetyl Cyanide, ClF2CC(O)CN: Synthesis, Structure, and Spectroscopic Characterization".INORGANIC CHEMISTRY 50.19(2011):9650-9659. |
入库方式： OAI收割
来源：化学研究所
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