| Project/Area Number |
07640739
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Inorganic chemistry
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| Research Institution | Ochanomizu University |
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Principal Investigator |
TAKANO Keiko Ochanomizu University, Department of Chemistry Associate Professor, 理学部, 助教授 (00143701)
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| Project Period (FY) |
1995 – 1996
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| Project Status |
Completed (Fiscal Year 1996)
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| Budget Amount *help |
¥2,300,000 (Direct Cost: ¥2,300,000)
Fiscal Year 1996: ¥600,000 (Direct Cost: ¥600,000)
Fiscal Year 1995: ¥1,700,000 (Direct Cost: ¥1,700,000)
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| Keywords | interhalogen compounds / ab initio molecular orbital theory / Electron Number Analysis / oxidation states / ポリハロゲン / 構造異性体 / 基底関数依存性 / 球平均差電子密度 |
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| Research Abstract |
Interhalogen compounds have been paid much attention to becauce of a variety of valencies, oxidation states of component atoms, bonding character, geometries, and reactivity. Ab initio molecular orbital calculations were performed for several series of interhalogen compounds to study the characterestics of electronic and geometric structures.
Basis set dependency was examined for geometries and charge distribution. Polarization functions affected geometries and found to be necessary for good agreement experimental geometries. Diffuse functions affected electron population of anions but not affected geometries at all. Effective core potentials (ECPs) were very useful for quantum chemical computations of interhalogen compounds for both the accuracyand computational costs. Especially, the optimized geometries at the ab initio HF level of theory agreed with the experimental structures.
Electron Number Analysis developed by us were applied to the series of interhalogen compounds. Density matrices of halogen atoms were calculated by the UHF method. The oxidation states of the component atoms were discussed on the basis of the difference spherically averaged electron density, DELTAp_o (R).
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