| Project/Area Number |
22000009
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| Research Category |
Grant-in-Aid for Specially Promoted Research
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
Chemistry
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| Research Institution | Kyoto University |
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Principal Investigator |
SAKAKI Shigeyoshi 京都大学, 福井謙一記念研究センター, 研究員 (20094013)
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| Co-Investigator(Kenkyū-buntansha) |
NAGASE Shigeru 京都大学, 福井謙一記念研究センター, 研究員 (30134901)
EHARA Masahiro 大学共同利用機関法人自然科学研究機構, 岡崎共通研究施設, 教授 (80260149)
NAKAO Yoshihide 九州産業大学, 工学部, 準教授 (40362462)
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| Project Period (FY) |
2010-04-21 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥459,550,000 (Direct Cost: ¥353,500,000、Indirect Cost: ¥106,050,000)
Fiscal Year 2014: ¥59,800,000 (Direct Cost: ¥46,000,000、Indirect Cost: ¥13,800,000)
Fiscal Year 2013: ¥106,730,000 (Direct Cost: ¥82,100,000、Indirect Cost: ¥24,630,000)
Fiscal Year 2012: ¥110,760,000 (Direct Cost: ¥85,200,000、Indirect Cost: ¥25,560,000)
Fiscal Year 2011: ¥110,760,000 (Direct Cost: ¥85,200,000、Indirect Cost: ¥25,560,000)
Fiscal Year 2010: ¥71,500,000 (Direct Cost: ¥55,000,000、Indirect Cost: ¥16,500,000)
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| Keywords | 電子状態理論 / d電子 / 遷移金属化合物 / 高周期典型元素化合物 / 結合性 / 分子物性 / 反応性 / 触媒作用 / 計算化学 / 複合電子系 / 高周期典型元素 / 触媒反応 / 高精度大規模電子状態計算法 / ｄ電子系 / 分子機能 / 励起状態 / 多核遷移金属錯体 / 超原子価結合 / 高精度大規模電子状態法 / d-電子系 / 触媒反応機構 / 多核金属錯体 / d電子系 / ナノ分子系 |
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| Outline of Final Research Achievements |
The d-electron complex system consisting of transition metal element(s), heavy main-group element(s), organic group(s) and so on is one of the most important research targets in fundamental and applied chemistry. Several computational methods which can be applied to such d-electron complex system have been developed here; for instance, 3D-RISM-SCF and QM/MM methods were developed to incorporate solvation effect and investigate molecular crystal material, respectively, at post-Hartree-Fock level. Using those methods as well as CASPT2, GMC-QDPT, and DFT methods, geometry, bonding nature, molecular property, reactivity, and catalysis of d-electron complex system were successfully investigated and several theoretical predictions were proposed.
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| Assessment Rating |
Verification Result (Rating)
A
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Assessment Rating |
Result (Rating)
A: Progress in the research is steadily towards the initial goal. Expected research results are expected.
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