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

Synthesis, Characterization, Properties, Electronic Structures and Theoretics Ab Initio Calculations on Polypyrrole Molecular Cluster Complex of a Novel Ge Series

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、...

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.