Benchmark study of density functional theory by using Mossbauer spectroscopic parameters and its application to d-, f-block coordination chemistry

メスバウアー分光パラメータを用いた密度汎関数法のベンチマーク研究とd, fブロック錯体化学への応用

Kaneko Masashi

Physics [ 420 ]

jpn

・Masashi Kaneko, Satoshi Tokinobu and Satoru Nakashima; Density Functional Study on Spin-crossover Phenomena of Assembled Complexes, [Fe(NCX)2(bpa)2]n (X = S, Se, and BH3; bpa: 1,2-bis(4-pyridyl)ethane); Chemistry Letters, 42, 1432-1434 (2013). (doi: 10.1246/cl.130712) references

・Masashi Kaneko and Satoru Nakashima; Computational Study on Thermal Spin-Crossover Behavior for Coordination Polymers Possessing trans-[Fe(NCS)2(pyridine)4] Unit; Bulletin of Chemical Society Japan, 88(8), 1164-1170 (2015). (doi: 10.1246/bcsj.20150026) references

・Masashi Kaneko, Sunao Miyashita and Satoru Nakashima; Benchmark study of the Mossbauer isomer shifts of Eu and Np complexes by relativistic DFT calculations for understanding the bonding nature of f-block compounds; Dalton Transactions, 44, 8080-8088 (2015). (doi: 10.1039/C4DT03064H) references

・Masashi Kaneko, Sunao Miyashita and Satoru Nakashima; Bonding Study on the Chemical Separation of Am(III) from Eu(III) by S-, N-, and O-Donor Ligands by Means of All-Electron ZORA-DFT Calculation; Inorganic Chemistry, 54(14), 7103-7109 (2015). (doi: 10.1021/acs.inorgchem.5b01204) references

・Masashi Kaneko, Sunao Miyashita and Satoru Nakashima; Computational Study on Mossbauer Isomer Shifts of Some Organic-neptunium (IV) Complexes; Croatica Chemica Acta, 88(4), 347-353 (2016). (doi: 10.5562/cca2746) references

・Hiroki Yasuhara, Masashi Kaneko, Kazuki Koga, Tetsuya Tahara and Satoru Nakashima; Solvent Effect on Reaction Rate of Ruthenium-Fulvalene Complexes Intramolecularly Bridged by Alkyl Disulfides and the Effect of Chalcogen; Bulletin of Chemical Society Japan, 87, 498-505 (2014). (doi: 10.1246/bcsj.20130249) references

[DOI] http://doi.org/10.1246/cl.130712 references

[DOI] http://doi.org/10.1246/bcsj.20150026 references

[DOI] http://doi.org/10.1039/C4DT03064H references

[DOI] http://doi.org/10.1021/acs.inorgchem.5b01204 references

[DOI] http://doi.org/10.5562/cca2746 references

[DOI] http://doi.org/10.1246/bcsj.20130249 references

広島大学