| Quantum Chemistry Studies on the Difference of Structures and Electronic Properties of Polyacene,Polypyridinopyridine and Paracyanogen |
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| 引用本文： | YU Yan-chun, LIU Lian-li, SU Zhong-min, SHI Zhong-liang and XIE De-min (Department of Chemistry,Northeast Normal University,Changchun,130024). Quantum Chemistry Studies on the Difference of Structures and Electronic Properties of Polyacene,Polypyridinopyridine and Paracyanogen[J]. 高等学校化学研究, 1996, 0(1) |
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| 作者姓名： | YU Yan-chun LIU Lian-li SU Zhong-min SHI Zhong-liang and XIE De-min (Department of Chemistry Northeast Normal University Changchun 130024) |
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| 作者单位： | Department of Chemistry，Northeast Normal University，Changchun，130024 |
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| 摘 要： | IntroductionThestudiesonconductivepo1ymershavebeenofmuchinterestsbothinex-perimentalworkandtheorysincetheresultsonconductivityofdopedpolyacety-lenewerereported.Itwasreportedthatthehighestconductivityofdopedpoly-acetylenereachedupto1O5s/cmandjustfellintherangeofmetalconduction[1].Somepeoplehaveputforwardone-dimension(1D)graphitematerialfamilytobeconsistedofcondensedaromaticrings.Therearetwbkindsofimportantmolecularskeletonsforms,oneisanextended.versionfrompolyacene.Thepolyacenecanbeobtaintedb…
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Quantum Chemistry Studies on the Difference of Structures and Electronic Properties of Polyacene,Polypyridinopyridine and Paracyanogen |
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| YU Yan-chun, LIU Lian-li, SU Zhong-min, SHI Zhong-liang and XIE De-min. Quantum Chemistry Studies on the Difference of Structures and Electronic Properties of Polyacene,Polypyridinopyridine and Paracyanogen[J]. Chemical Research in Chinese University, 1996, 0(1) |
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| Authors: | YU Yan-chun LIU Lian-li SU Zhong-min SHI Zhong-liang XIE De-min |
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| Abstract: | Polyacene (PAS), polypyridinopyridine (PPyPy) obtained by substitution of -N = for -CH = in PAS, and paracyanogen (Pc) molecules have been studied using quantum chemistry MNDO, 1D tight-binding CNDO/2-CD methods. The analyses of the energy band structures indicate that the substitution of N atoms changes the molecular structures and increases the activity points of electrophilic or nucleophilic doping, but intrinsical conductivity is not improved. |
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| Keywords: | Polyacene Conductivity Quantum chemistry |
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