Photoelectron Spectroscopy and Theoretical Studies of PCSe-, AsCS-, AsCSe-, and NCSe-: Insights into the Electronic Structures of the Whole Family of ECX- Anions (E=N, P, As; X=O, S, Se)

Yuan Qinqin; Tambornino Frank; Hinz Alexander; Borden Weston Thatcher; Goicoechea Jose M.; Chen Bo; Wang Xue-Bin

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Photoelectron Spectroscopy and Theoretical Studies of PCSe-, AsCS-, AsCSe-, and NCSe-: Insights into the Electronic Structures of the Whole Family of ECX- Anions (E=N, P, As; X=O, S, Se)

机译：PCSE-，ASCS - ，ASCSE和NCSE - ：NCSE - ：ECX - 阴离子的电子结构的光电子光谱和理论研究（E = N，P，x = O，S SE）

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The newly synthesized phosphorus- and arsenic-containing analogues of the thio- and seleno-cyanate anions, PCSe-, AsCS-, and AsCSe-, as well as the known ion NCSe- were investigated in the gas phase by negative-ion photoelectron spectroscopy (NIPES), velocity-map imaging (VMI) spectroscopy, and quantum-chemical computations. The electron affinities (EA), spin-orbit (SO) splittings, and "symmetric"/"asymmetric" stretching frequencies of the neutral radicals ECX. (E=N, P, As; X=S, Se), generated by electron detachment from the corresponding anions, were obtained from the spectra. The calculated EAs, SO splittings, and vibrational frequencies are in excellent agreement with the experimental measurements. These newly obtained values, when combined with those previously determined for the lighter analogues, show interesting trends on descending the pnictogen and chalcogen series. These trends are rationalized based on electronegativity arguments, the electron distributions in the HOMOs, and NBO/NRT analyses.

机译：通过负离子光电子光谱，在气相中研究了新合成的磷酸和氰基和砷和砷的含磷和砷的类似物，以及已知的离子NCSE。（辊隙），速度映射成像（VMI）光谱和量子化学计算。电子亲和力（EA），旋转轨道（SO）分裂和“对称”/“不对称”拉伸频率的中性自由基ECX。（E = N，P，AS; X = S，SE）由来自相应阴离子的电子分离产生的，从光谱获得。计算出的EAS，即分裂和振动频率与实验测量非常一致。当与先前针对较轻类似物确定的那些相结合时，这些新获得的值显示出对肺炎和硫族元系列下降的有趣趋势。这些趋势基于电信和争论，HOMOS中的电子分布和NBO / NRT分析来合理化。

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来源
《Angewandte Chemie》 |2019年第42期|共7页
作者
Yuan Qinqin; Tambornino Frank; Hinz Alexander; Borden Weston Thatcher; Goicoechea Jose M.; Chen Bo; Wang Xue-Bin;
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作者单位

Pacific Northwest Natl Lab Phys Sci Div 902 Battelle Blvd POB 999 MS K8-88 Richland WA 99352 USA;

Univ Oxford Dept Chem Chem Res Lab 12 Mansfield Rd Oxford OX1 3TA England;

Karlsruhe Inst Technol Inst Inorgan Chem AOC Engesserstr 15 Geb 30-45 D-76131 Karlsruhe Germany;

Univ North Texas Dept Chem 1155 Union Circle 305070 Denton TX 76203 USA;

Univ Oxford Dept Chem Chem Res Lab 12 Mansfield Rd Oxford OX1 3TA England;

Penn State Univ Dept Chem University Pk PA 16801 USA;

Pacific Northwest Natl Lab Phys Sci Div 902 Battelle Blvd POB 999 MS K8-88 Richland WA 99352 USA;

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正文语种 eng
中图分类应用化学;
关键词
electron affinity; molecular orbitals; photoelectron spectroscopy; spin-orbit splitting;

机译：电子亲和力;分子轨道;光电子光谱;旋转轨道分裂;

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1. Photoelectron Spectroscopy and Theoretical Studies of PCSe-, AsCS-, AsCSe-, and NCSe-: Insights into the Electronic Structures of the Whole Family of ECX- Anions (E=N, P, As; X=O, S, Se) [J] . Yuan Qinqin, Tambornino Frank, Hinz Alexander, Angewandte Chemie . 2019,第42期

机译：PCSE-，ASCS - ，ASCSE和NCSE - ：NCSE - ：ECX - 阴离子的电子结构的光电子光谱和理论研究（E = N，P，x = O，S SE）
2. Towards a Molecular Understanding of Cation–Anion Interactions—Probing the Electronic Structure of Imidazolium Ionic Liquids by NMR Spectroscopy, X-ray Photoelectron Spectroscopy and Theoretical Calculations [J] . Till Cremer, Claudia Kolbeck, Kevin R. J. Lovelock Dr., Chemistry - A European Journal . 2010,第30期

机译：对阳离子与阴离子相互作用的分子理解-咪唑鎓离子液体的电子结构通过NMR光谱，X射线光电子能谱和理论计算
3. Cover Picture: Towards a Molecular Understanding of Cation–Anion Interactions—Probing the Electronic Structure of Imidazolium Ionic Liquids by NMR Spectroscopy, X-ray Photoelectron Spectroscopy and Theoretical Calculations (Chem. Eur. J. 30/2010) [J] . Till Cremer, Claudia Kolbeck, Kevin R. J. Lovelock Dr., Chemistry - A European Journal . 2010,第30期

机译：封面图片：对阳离子与阴离子相互作用的分子理解—咪唑鎓离子液体的电子结构，通过NMR光谱，X射线光电子能谱和理论计算进行探究（Chem。Eur。J. 30/2010）
4. Investigation of anion solvation structures in I · (water)_n clusters by femtosecond pump-probe photoelectron spectroscopy [C] . R. Weinkauf, L. Lehr, M. T. Zanni, International conference on lasers . 1999

机译：飞秒泵浦探针光电子能谱研究I·（水）_n簇中阴离子的溶剂化结构
5. Electronic Structures of Cluster Anions Studied by Photoelectron Spectroscopy利用統計を見る [D] . Yoshida Hiroyuki 1995

机译：用光电子能谱研究簇状阴离子的电子结构
6. Gas phase anion photoelectron spectroscopy and theoretical investigation of gold acetylide species [O] . Peng Wang, Wenjing Zhang, Xi-Ling Xu, -1

机译：气相阴离子光电子能谱和乙炔金的理论研究
7. Frontispiz: Photoelectron Spectroscopy and Theoretical Studies of PCSe − , AsCS − , AsCSe − , and NCSe − : Insights into the Electronic Structures of the Whole Family of ECX − Anions (E=N, P, As; X=O, S, Se) [O] . Qinqin Yuan, Frank Tambornino, Alexander Hinz, 2019

机译：FrontISPIZ：PCSE - ，ASCS - ，ASCSE和NCSE和NCSE和NCSE和NCSE和NCSE的光电子光谱和理论研究 - 进入整个ECX阴离子的电子结构（E = N，P，AS; X = O，S，SE ）

Photoelectron Spectroscopy and Theoretical Studies of PCSe-, AsCS-, AsCSe-, and NCSe-: Insights into the Electronic Structures of the Whole Family of ECX- Anions (E=N, P, As; X=O, S, Se)

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