mao jin shu hua he wu dian zi jie gou yu cui hua huo xing guan xi de yan jiu
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ben shu yong Gausion 03 liang zi hua xue ji suan cheng xu bao he mi du fan han fang fa DFT B3LYP 6 31G shou ci ji suan 2 3 4 er ben ji huan wu er xi ji 4R 6R ben yang ji er lv hua tai R shu ding ji qing R shu ding ji jia ji ben ji 2 34 5 si jia ji huan wu er xi ji 4R 6R ben yang ji er lv hua tai R shu ding ji qing R shu ding ji jia ji ben ji er 4 R1 2 er ben ji huan wu er xi ji er lv hua gao R qing jia ji ben ji san ge xi lie shi yi ge hua he wu de fen zi jie gou he dian zi jie gou tao lun hua he wu de fen zi jie gou he dian zi jie gou dui cui hua huo xing de ying xiang shou ci cong dian zi ji...
ben shu yong Gausion 03 liang zi hua xue ji suan cheng xu bao he mi du fan han fang fa DFT B3LYP 6 31G shou ci ji suan 2 3 4 er ben ji huan wu er xi ji 4R 6R ben yang ji er lv hua tai R shu ding ji qing R shu ding ji jia ji ben ji 2 34 5 si jia ji huan wu er xi ji 4R 6R ben yang ji er lv hua tai R shu ding ji qing R shu ding ji jia ji ben ji er 4 R1 2 er ben ji huan wu er xi ji er lv hua gao R qing jia ji ben ji san ge xi lie shi yi ge hua he wu de fen zi jie gou he dian zi jie gou tao lun hua he wu de fen zi jie gou he dian zi jie gou dui cui hua huo xing de ying xiang shou ci cong dian zi jie gou de jiao du ti chu le mao jin shu hua he wu cui hua huo xing yu LUMO zhong jin shu de d gui dao mi qie xiang guan jin shu d gui dao zai cui hua zuo yong zhong qu dai ji de gai bian shi cui hua huo xing sheng gao ben zhi shi shi qi cui hua zuo yong de gui dao zhong dx2 y2 xi shu zeng jia tong shi huan ji suan le zhe shi yi ge hua he wu de zi wai guang pu ben shu an wen xian fang fa he cheng le san ge xi lie shi si ge mao jin shu pei he wu bing tong guo yong yuan su fen xi he ci gong zhen pu deng ce shi shou duan dui hua he wu jin xing le biao zheng ce ding le shi si ge mao jin shu pei he wu de zi wai guang pu yan jiu le zhe yi xi lie pei he wu de fa guang xing neng tao lun huan wu er xi ji shang 4 wei qu dai ji R dui zi wai xi shou bo chang he ying guang fa she bo chang de ying xiang tong shi huan cai yong THF zuo rong ji TBAPF6 zuo zhi chi dian jie zhi li yong bo tan dian ji zuo wei yan jiu dian ji yong xun huan fu an fa yan jiu le gai xi lie de dian hua xue xing wei zong jie le qu dai ji R dui hua he wu yin ji feng dian shi de ying xiang
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