Molecular and electronic structures of acryloyl isothiocyanate, ch2chc(o)ncs: a joint experimental and theoretical study
文献类型：期刊论文
| 作者 | Ge, Maofa1; Ma, Chunping1,2; Tong, Shengrui1,2; Xue, Wei1,2; Pu, Zhifeng1; Wang, Dianxun1 |
| 刊名 | New journal of chemistry
 |
| 出版日期 | 2009 |
| 卷号 | 33期号:10页码:2155-2161 |
| ISSN号 | 1144-0546 |
| DOI | 10.1039/b906486a |
| 通讯作者 | Ge, maofa(gemaofa@iccas.ac.cn) |
| 英文摘要 | Acryloyl isothiocyanate, ch2chc(o)ncs, was prepared and studied by ir, raman, photoelectron spectroscopy (pes), photoionization spectroscopy (pims) and theoretical calculations. this molecule was theoretically predicted to prefer the trans-cis (tc) conformation as the most stable conformer, with the co bond trans to the cc bond and cis to the ncs group. ir and raman spectra also suggest the presence of the tc conformation only. a theoretical study involving the calculation of the ionization energies using the orbital valence green's functional (ovgf/6-311+g(d)) was performed to aid the assignment of the pe spectrum. the first vertical ionization energy of ch2chc(o)ncs was determined to be 9.89 ev, which is mainly the ionization of the out-of-plane bonding pi(ncs) orbital. natural population analysis (npa and nbo) were also performed to investigate the reactivity of ch2chc(o)ncs. |
| WOS关键词 | HEI PHOTOELECTRON-SPECTRA ; AB-INITIO CALCULATIONS ; VIBRATIONAL-SPECTRA ; CONFORMATIONAL STABILITY ; METHOXYCARBONYLSULFENYL ISOCYANATE ; INTERNAL-ROTATION ; SULFUR DICYANIDE ; INFRARED-SPECTRA ; RAMAN-SPECTRA ; HARTREE-FOCK |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000270382300024 |
| 出版者 | ROYAL SOC CHEMISTRY |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2397286 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Ge, Maofa |
| 作者单位 | 1.State Key Lab Struct Chem Unstable & Stable Speci, BNLMS, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ge, Maofa,Ma, Chunping,Tong, Shengrui,et al. Molecular and electronic structures of acryloyl isothiocyanate, ch2chc(o)ncs: a joint experimental and theoretical study[J]. New journal of chemistry,2009,33(10):2155-2161. |
| APA | Ge, Maofa,Ma, Chunping,Tong, Shengrui,Xue, Wei,Pu, Zhifeng,&Wang, Dianxun.(2009).Molecular and electronic structures of acryloyl isothiocyanate, ch2chc(o)ncs: a joint experimental and theoretical study.New journal of chemistry,33(10),2155-2161. |
| MLA | Ge, Maofa,et al."Molecular and electronic structures of acryloyl isothiocyanate, ch2chc(o)ncs: a joint experimental and theoretical study".New journal of chemistry 33.10(2009):2155-2161. |
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来源：中国科学院大学
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