Electronic Properties and Dissociative Photoionization of Thiocyanates, Part III. The Effect of the Group's Electronegativity in the Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of CCl3SCN and CCl2FSCN
文献类型：期刊论文
| 作者 | Rodriguez Pirani, Lucas S.1; Della Vedova, Carlos O.1; Gerones, Mariana1; Romano, Rosana M.1; Cavasso-Filho, Reinaldo2; Ge, Maofa3; Ma, Chunping3; Erben, Mauricio F.1 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
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| 出版日期 | 2017-12-07 |
| 卷号 | 121期号:48页码:9201-9210 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.7b08395 |
| 英文摘要 | Both photoelectron spectroscopy (PES) data and PhotoElectron-PhotoIon-Coincidence (PEPICO) spectra obtained from a synchrotron facility have been used to examine the electronic structure and the dissociative ionization of halomethyl thiocyantes in the valence and shallow-core S 2p and Cl 2p regions. Two simple and closely related molecules, namely, CCl3SCN and CCl2FSCN, have been analyzed to assess the role of halogen substitution in the electronic properties of thiocyanates. The assignment of the He(I) photoelectron spectra has been achieved with the help of quantum chemical calculations at the outer-valence Green's function (OVGF) level of approximation. The first ionization energies observed at 10.55 and 10.78 eV for CC3SCN and CCl2FSCN, respectively, are assigned to ionization processes from the sulfur lone pair orbital [n(S)]. When these molecules are compared with CX3SCN (X = H, Cl, F) species, a linear relationship between the vertical first ionization energy and electronegativity of CX3 group is observed. Irradiation of CCl3SCN and CCl2FSCN with photons in the valence energy regions leads to the formation of CCl2X+ and CClXSCN+ ions (X = Cl or F). Additionally, the achievement of the fragmentation patterns and the total ion yield spectra obtained from the PEPICO data in the S 2p and Cl 2p regions and several dissociation channels can be inferred for the core-excited species by using the triple coincidence PEPIPICO (PhotoElectron-Photolon-Photolon-Coincidence) spectra. |
| 语种 | 英语 |
| WOS记录号 | WOS:000417672000004 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/45315]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Della Vedova, Carlos O.; Erben, Mauricio F. |
| 作者单位 | 1.UNLP, CEQUINOR, CONICET, CCT La Plata,Dept Quim,Fac Ciencias Exactas, Blvd 120 E-60 & 64 1465, RA-1900 La Plata, Argentina 2.Univ Fed ABC, Rua Catequese,242, BR-09090400 Sao Paulo, Brazil 3.Chinese Acad Sci, State Key Lab Struct Chem Unstable & Stable Speci, BNLMS, Inst Chem, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Rodriguez Pirani, Lucas S.,Della Vedova, Carlos O.,Gerones, Mariana,et al. Electronic Properties and Dissociative Photoionization of Thiocyanates, Part III. The Effect of the Group's Electronegativity in the Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of CCl3SCN and CCl2FSCN[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2017,121(48):9201-9210. |
| APA | Rodriguez Pirani, Lucas S..,Della Vedova, Carlos O..,Gerones, Mariana.,Romano, Rosana M..,Cavasso-Filho, Reinaldo.,...&Erben, Mauricio F..(2017).Electronic Properties and Dissociative Photoionization of Thiocyanates, Part III. The Effect of the Group's Electronegativity in the Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of CCl3SCN and CCl2FSCN.JOURNAL OF PHYSICAL CHEMISTRY A,121(48),9201-9210. |
| MLA | Rodriguez Pirani, Lucas S.,et al."Electronic Properties and Dissociative Photoionization of Thiocyanates, Part III. The Effect of the Group's Electronegativity in the Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of CCl3SCN and CCl2FSCN".JOURNAL OF PHYSICAL CHEMISTRY A 121.48(2017):9201-9210. |
入库方式： OAI收割
来源：化学研究所
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