| 新型锗系聚吡咯分子簇络合物的合成、表征及其电子结构的从头算研究 |
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| 引用本文： | 刘尚长,金旭东,闫丽静,刘宁徽,宋玉林.新型锗系聚吡咯分子簇络合物的合成、表征及其电子结构的从头算研究[J].辽宁大学学报(自然科学版),1998(2). |
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| 作者姓名： | 刘尚长 金旭东 闫丽静 刘宁徽 宋玉林 |
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| 作者单位： | 辽宁大学化学系 |
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| 摘 要： | 新型锗系聚吡咯分子簇络合物的合成、表征及其电子结构的从头算研究刘尚长金旭东闫丽静刘宁徽宋玉林（辽宁大学化学系，沈阳１１００３６）关键词锗配合物；聚吡咯；分子簇配合物；从头算；Ｇａｏｓｓｉｏｎ程序．锗及其化合物在半导体、超导体、医药、医疗、保健、化学、...
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| 关 键 词： | 锗配合物 聚吡咯 分子簇配合物 从头算 Gaossion程序 |
Synthesis, Characterization, Properties, Electronic Structures and Theoretics Ab Initio Calculations on Polypyrrole Molecular Cluster Complex of a Novel Ge Series |
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| Liu Shangzhang,Jin Xudong,Yan Lijing,Liu Ninghui,Song Yulin.Synthesis, Characterization, Properties, Electronic Structures and Theoretics Ab Initio Calculations on Polypyrrole Molecular Cluster Complex of a Novel Ge Series[J].Journal of Liaoning University(Natural Sciences Edition),1998(2). |
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| Authors: | Liu Shangzhang Jin Xudong Yan Lijing Liu Ninghui Song Yulin |
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| Institution: | Liu Shangzhang Jin Xudong Yan Lijing Liu Ninghui Song Yulin Department of Chemistry,Liaoning University,Shenyang110036 |
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| Abstract: | The present work reported first synthesis, characterization, catalytic properties, electronic structure and the results of theoretics ab initio calculations of a novel PPGEC. The corelative theoretics calculations and analysis for PPGEC were procured nsing ab initio method like GAUSSIAN-92 program modified and accelerated by the present researching group. PPGEC was successively synthesized applying an one-step in situ electrochemical syntheqing method. PPGEC is determined as (C 4H 3N) 2(Ge(OH)(O 2)Cl 3 species through automainic EA, UV, IR, SEM, ESCA, XRS and ddDTA ttc. measurements. From these to obtain the most stable structure. Theoly is very in agreement with experiments. |
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| Keywords: | Complex of Ge Doped polypyrrole Molecular cluster complex Ab initio calculation GAOSSIAN program |
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