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《Journal of Xi'an University of Arts & Science(Natural Science Edition)》 2008-01
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Electronic Structure Calculation and Bond Valence Sum of [NbOF_5]~(2-)

ZHU Gang,YAN Zhi-jun,REN Hong-jiang(Department of Chemistry,Xi'an University of Arts and Science,Xi'an 710065,China)  
Electronic structure of 2-,the isolated(un-bridged) complex anion,has been studied by two calculation methods of HF and DFT/B3LYP.The stable six-coordinated geometry is obtained.Mulliken and NBO charge distribution, characteristics and energy-differences of frontier molecular orbits,and frequency of IR are also investigated.Bond valence calculation of the anion reveals that the most negative atoms are oxide and trans fluoride ligands and they are the most nucleophilic.
【Fund】: 西安文理学院专项科研基金资助项目(KY200656)
【CateGory Index】: O641.1
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