Spectroscopic and Theoretical Determination of the Electronic Structure of Thiazyl Chains and Extrapolation to Poly(sulfur nitride),(SN)_x: A Contribution to the Study of Conducting Polymers

Alberto Modelli; Marco Venuti; Francesco Scagnolari; Michele Contento; Derek Jones

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Spectroscopic and Theoretical Determination of the Electronic Structure of Thiazyl Chains and Extrapolation to Poly(sulfur nitride),(SN)_x: A Contribution to the Study of Conducting Polymers

机译：噻唑基链电子结构的光谱学和理论确定以及对聚（氮化硫），（SN）_x的外推法：对导电聚合物的研究做出的贡献

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The filled and empty level structures of the thiazyl chains R-NSN-R and (R-NSN)_2S, with R = Si(CH_3)_3, are investigated by means of ultraviolet photoelectron and electron transmission spectroscopy. The spectral features are interpreted with the support of ab initio Hartree-Fock (HF)/6-3IG* and semi empirical AMI calculations, within the Koopmans' theorem approximation, and with density functional theory, using the orbital energies of the transition state electronic configuration. Post-HF calculations with infiirite-order coupled- cluster expansion are employed to evaluate the fIrst vertical electron affinity value of R-NSN-R, with R = Hand CH_3. The experimental and theoretical results obtained for the thiazyl chains, as well as those for trans-oligoethenes, are extrapolated in order to evaluate the first ionization energy and electron affinity values for the corresponding (ideal) gas-phase polymers. Poly(sulfur nitride) is predicted to possess a smaller ionization energy and a sizeably higher electron affinity than those of trans-polyacetyle-ne, with a con...'equent greatly reduced highest occupied molecular orbital-lowest unoccupied molecular orbital energy gap, in agreement with its highly conductive nature.

机译：通过紫外光电子和电子透射光谱研究了噻唑基链R-NSN-R和（R-NSN）_2S的填充和空位结构，其中R = Si（CH_3）_3。在从头算Hartree-Fock（HF）/ 6-3IG *和半经验AMI计算的支持下（在Koopmans定理近似范围内），并在密度泛函理论的帮助下，使用跃迁态电子的轨道能量来解释光谱特征。组态。使用具有无限次偶合簇扩展的HF后计算来评估R-NSN-R的第一个垂直电子亲和力值，其中R = Hand CH_3。为了估计相应的（理想的）气相聚合物的第一电离能和电子亲和力值，可以推断出噻唑基链以及反式低聚乙烯的实验和理论结果。预测聚（氮化硫）的电离能和反式聚乙酰乙炔的电离能要小得多，因此最高占据的分子轨道-最低的未占据分子轨道的能隙将大大减小，与其高度导电的特性一致。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第1期|共8页
作者
Alberto Modelli; Marco Venuti; Francesco Scagnolari; Michele Contento; Derek Jones;
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中图分类物理化学（理论化学）、化学物理学;
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1. Spectroscopic and Theoretical Determination of the Electronic Structure of Thiazyl Chains and Extrapolation to Poly(sulfur nitride),(SN)_x: A Contribution to the Study of Conducting Polymers [J] . Alberto Modelli, Marco Venuti, Francesco Scagnolari, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第1期

机译：噻唑基链电子结构的光谱学和理论确定以及对聚（氮化硫），（SN）_x的外推法：对导电聚合物的研究做出的贡献
2. Electronic structure contributions to electron-transfer reactivity in iron-sulfur active sites: 1. Photoelectron spectroscopic determination of electronic relaxation [J] . Kennepohl P., Solomon EI. Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2003,第3期

机译：电子结构对铁硫活性位中电子转移反应的贡献：1.光电子能谱法测定电子弛豫
3. Theoretical study of electronic structures and spectroscopic properties of Ga3Sn, GaSn3, and their ions [J] . Zhu XL Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2007,第1期

机译：Ga3Sn，GaSn3及其离子的电子结构和光谱性质的理论研究
4. A new polymer cathode-conducting polymer interconnected with sulfur-sulfur bonds: poly(2, 2'-dithiodianiline) [C] . Katsuhiko Naoi, Ken-cihi Kawase, Mitsubiro Mori, Symposium on materials for electrochemical energy storage and conversion II-Batteries, capacitors and fuel cells . 1998

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6. Theoretical study on the electronic structural properties and reactivity of a series of mono- di- tri- and tetrachlorothiophenes as well as corresponding radical cation forms as monomers for conducting polymers [O] . Hossein Shirani IL Beigi, Saeed Jameh-Bozorghi 2011

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8. Theoretical Investigation of Chain Packing and Electronic Band Structure of the Rigid-Rod Polymer Trans-Poly(p-Phenylene Benzobisthiazole) in the Crystalline State [R] . Bhaumik, D., Mark, J. E. 1983

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Spectroscopic and Theoretical Determination of the Electronic Structure of Thiazyl Chains and Extrapolation to Poly(sulfur nitride),(SN)_x: A Contribution to the Study of Conducting Polymers

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