Combined experimental and theoretical study of deprotonated ferrocene: Anion photoelectron spectroscopy and density functional calculations

Nathan Ricke; Soren N. Eustis; Kit H. Bowen

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Combined experimental and theoretical study of deprotonated ferrocene: Anion photoelectron spectroscopy and density functional calculations

机译：去质子化二茂铁的实验与理论研究相结合：阴离子光电子能谱和密度泛函计算

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This report presents the anion photoelectron spectrum of the mass-selected, dehydrogenated ferrocene anion (deprotonated neutral ferrocene), (FC-H)~- as well as density functional calculations relating to (FC- H)~- and associated species. The measured vertical detachment energy (VDE) was found to be 1.79 eV, which compares very well with our calculated VDE value of 1.77 eV.

机译：本报告介绍了经过质量选择的脱氢二茂铁阴离子（去质子化的中性二茂铁），（FC-H）-和与（FC-H）-和相关物种有关的密度泛函计算的阴离子光电子能谱。测得的垂直脱离能（VDE）为1.79 eV，与我们计算出的1.77 eV的VDE值相比非常好。

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《International journal of mass spectrometry》 |2014年第null期|共3页
作者
Nathan Ricke; Soren N. Eustis; Kit H. Bowen;
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正文语种 eng
中图分类光化学分析法（光谱分析法）;
关键词
Photoelectron spectroscopy; Anions; Density functional theory; Mass spectrometry;

机译：光电子能谱阴离子密度泛函理论质谱法;

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1. Combined experimental and theoretical study of deprotonated ferrocene: Anion photoelectron spectroscopy and density functional calculations [J] . Nathan Ricke, Soren N. Eustis, Kit H. Bowen International journal of mass spectrometry . 2014,第Null期

机译：去质子化二茂铁的实验与理论研究相结合：阴离子光电子能谱和密度泛函计算
2. Study of MoVO_y (y = 2-5) anion and neutral clusters using anion photoelectron spectroscopy and density functional theory calculations [J] . Mann J.E., Rothgeb D.W., Waller S.E., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第42期

机译：利用阴离子光电子能谱和密度泛函理论计算研究MoVO_y（y = 2-5）阴离子和中性团簇
3. Solvation of the Azide Anion (N_3~- ) in Water Clusters and Aqueous Interfaces;A Combined Investigation by Photoelectron Spectroscopy,Density Functional Calculations,and Molecular Dynamics Simulations [J] . Xin Yang, Boggavarapu Kiran, Xue-Bin Wang The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第39期

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4. An Experimental and Theoretical Study of Molecular Structure and Vibrational Spectra of 2-Methylphenyl Boronic Acid by Density Functional Theory Calculations [C] . SudhirM. Hiremath, C.S. Hiremath, S.S. Khemalapure, International Conference on Condensed Matter and Applied Physics . 2017

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机译：使用离子分子反应，红外多光子解离光谱和密度泛函理论计算研究半胱氨酸，其衍生物和含半胱氨酸的肽的自由基阳离子和阴离子的结构和反应性。
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7. 1 Solvation of the Azide Anion (N3-) in Water Clusters and Aqueous Interfaces: A Combined Investigation by Photoelectron Spectroscopy, Density Functional Calculations, and Molecular Dynamics Simulations [O] . Xin Yang, Boggavarapu Kiran, Xue-bin Wang, 2015

机译：1在水团簇和水界面中叠氮阴离子（N3-）的溶剂化：光电子能谱，密度泛函计算和分子动力学模拟的联合研究

Combined experimental and theoretical study of deprotonated ferrocene: Anion photoelectron spectroscopy and density functional calculations

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