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Binding energies and interaction origins between nonclassical single-electron hydrogen,sodium and lithium bonds and neutral boron-containing radicals:a theoretical investigation

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Chinese Science Bulletin 2014年第21期59卷 2597-2607页

作者： Zhifeng Li Xiaoping Yang Nathan J.DeYonker Xianyan Xu Zhen Guo Cunyuan Zhao key laboratory for new molecule design and Function of Gansu Universities College of Life Science and ChemistryTianshui Normal University Department of Chemistry The University of MemphisMemphisTN 38152-3550USA School of Chemistry and Chemical Engineering Sun Yat-Sen University Department of Chemistry State Key Laboratory of Synthetic ChemistryThe University of Hong Kong

Nonclassical single electron hydrogen,sodium and lithium bonds(SEHBs,SENaBs and SELiBs)between single electron acceptors X–A(A=H,Na,Li;X=CN,HCC,HO,NC,CF3)and neutral radicals BY2(Y=H,OH,CH3)and have been systematically investigated by high level theoretical methods,such as second-order Mφller-Plesset perturbation theory(MP2),spin-component-scaled MφllerPlesset theory(SCS-MP2),the coupled cluster method with perturbative triples(CCSD(T)),and the correlation consistent composite approach(ccCA).Binding energies have been corrected for zero-point vibrational effects and(when applicable)basis set superposition *** quantum theory of atoms in molecules(AIM)and natural bond orbital(NBO)analyses were also employed to qualitatively characterize the single electron bond *** stabilization energy was partitioned via the localized molecular orbital energy decomposition analysis(LMOEDA)method,and both electrostatic and exchange interactions were seen to be major driving forces for the complex ***,the sum of the energy contributors of exchange(EEX),repulsion(EREP),polarization(EPOL),dispersion(EDIS)is close to zero and the changes in the interaction energy follow the trend of the electrostatic energy(EES).We observe several linear relationships among the optimized intermolecular parameters and the interaction energies of the various complexes.

关键词：相互作用能单电子非经典结合能中性债券能量分解分析 CCSD(T)

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Theoretical study of the charge carrier mobilities of the molecular materials tetrathiafulvalene (TTF) and 2,5-bis(1,3-dithiolan-2-ylidene)-1,3,4,6-tetrathiapentalene (BDH-TTP)

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Science China Chemistry 2012年第10期55卷 2176-2185页

作者： LI HuiXue WANG XiaoFeng LI ZhiFeng ZHENG RenHui ZHU YuanCheng College of Life Science and Chemistry Tianshui Normal UniversityTianshui 741001China State key laboratory for Structural Chemistry of Unstable and Stable Species Beijing National laboratory for Molecular Sciences Institute of Chemistry Chinese Academy of SciencesBeijing 100190China

Tetrathiafulvalene (TTF) is a kind of fused ring aromatic compound containing four sulfur atoms in one molecule, which is well known as a charge transport material. In order to calculate the charge mobility of this semiconductor, Marcus electron transfer theory and the embedded model, which can give small intramolecular reorganization energies, were employed. The calculated results were in good agreement with the experimental values, so the above computing model is appropriate to assess the electrical property of TTF. On this basis, we predicted the charge mobility of 2,5-bis(1,3-dithiolan-2-ylidene)-1,3,4,6-tetrathiapentalene (BDH-TTP) crystals, for which the molecular structure is similar to TTF. The calculated results indicated that BDH-TTP is a p-type material, which has a better performance than TTF in hole transfer due to larger hole coupling and the smaller hole injection barrier. In addition, the direct coupling (DC) and the site energy correction (SEC) methods were used to calculate the charge transfer integrals. Although the results were slightly different, the qualitative trends were the same. Furthermore we took into account the anisotropic transfer properties of TTF and BDH-TTF, since obviously the mobilities along one dimension are larger than those along three dimensions. Finally, natural bond orbital analysis was used to study the interactions in all of the dimers.

关键词：载流子迁移率四硫富瓦烯高分子材料电荷转移 TTF 自然键轨道分析计算结果芳香族化合物

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石墨炔结构及性能的理论研究(英文)

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化学学报 2013年第1期71卷 75-80页

作者：李会学王晓峰李志锋潘素娟甘肃省新型分子材料设计与功能重点实验室天水师范学院生命科学与化学学院天水741001

石墨炔作为一种新的稳定的碳同素异形体,由于其独特的结构和性能,预计可广泛地应用于纳米材料及器件中.在本文中,我们采用B3LYP/6-31+G*理论研究了其结构参数、Wiberg键级以及芳香性.计算结果表明,所有的碳原子的p-电子参与形成了非定... 详细信息

石墨炔作为一种新的稳定的碳同素异形体,由于其独特的结构和性能,预计可广泛地应用于纳米材料及器件中.在本文中,我们采用B3LYP/6-31+G*理论研究了其结构参数、Wiberg键级以及芳香性.计算结果表明,所有的碳原子的p-电子参与形成了非定域的π-键,使得所有C—C键长平均化.苯环的核独立化学位移比乙炔形成的不等边六边形的更负,表明苯环的芳香性更强.该化合物的拓扑性质与Wiberg键级的计算结果也一致.另外,该化合物的LUMO(0.27 eV)带宽大于其HOMO(0.24 eV)的带宽,表明它应该是n-型材料.当采用对称性破缺方法重新对该化合物优化后,计算结果显示该化合物含有3.6个未成对电子,并具有一定的化学反应活性.

关键词：石墨炔芳香性 Wiberg键级 AIM 奇电子

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