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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >HeI photoelectron spectroscopy and theoretical investigation on diaceto disulfide, CH3C(O)OSSOC(O)CH3
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HeI photoelectron spectroscopy and theoretical investigation on diaceto disulfide, CH3C(O)OSSOC(O)CH3

机译：二乙酰基二硫化物CH3C（O）OSSOC（O）CH3的HeI光电子能谱和理论研究

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摘要

A novel species, diaceto disulfide (CH3C(O)OSSOC(O)CH3), has been generated through the heterogeneous reaction between sulfur monochloride (S2Cl2,) and silver acetate (AgOC(O)CH3). Photoelectron spectroscopy (PES) and theoretical calculations are performed to investigate its electronic and geometric structures. This molecule exhibits gauche conformation with both C=O groups syn to the S-O bond. The dihedral angle around the S-S bond is calculated to be -93.1 degrees at the B3LYP/6-3tl++G(3df,3pd) level. After structural optimizations of the most stable conformer, a theoretical study involving the calculation of the ionization energies using orbital valence Green's functional (OVGF) was performed. The ionization energies of different bands in the photoelectron spectrum are in good agreement with the calculated values from the OVGF method. The first vertical ionization energy of CH3C(O)OSSOC(O)CH3 is determined to be 9.83 eV by photoelectron spectroscopy, which corresponds to the ionization of an electron mainly localized on the sulfur 3p lone pair molecular orbital.
机译：通过单氯化硫（S2Cl2）和乙酸银（AgOC（O）CH3）之间的异质反应，已经生成了一种新的二乙酰二硫醚（CH3C（O）OSSOC（O）CH3）。进行光电子能谱（PES）和理论计算以研究其电子和几何结构。该分子显示出具有与S-O键同位的两个C ＝ O基团的gauche构象。在B3LYP / 6-3tl ++ G（3df，3pd）水平处，围绕S-S键的二面角经计算为-93.1度。在对最稳定构象异构体进行结构优化之后，进行了一项理论研究，涉及使用轨道价格林函数（OVGF）计算电离能。光电子能谱中不同能带的电离能与OVGF方法计算出的值非常吻合。通过光电子能谱确定CH3C（O）OSSOC（O）CH3的第一垂直电离能为9.83 eV，这对应于主要位于硫3p孤对分子轨道上的电子的电离。

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