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Journal Articles

Literature related to lichen research; Quantum chemical calculation studies toward microscopic understanding of retention mechanism of Cs radioisotopes and other alkali metals in lichens. Scientific Reports 11: 8228

Omura, Yoshihito*; Dohi, Terumi

Raiken, 21(2), p.27 - 28, 2021/04

no abstracts in English

Journal Articles

The Photoelectron spectroscopic study of the hydrated complex of HONTA + HNO$$_{3}$$

Miyazaki, Yasunori; Adachi, Junichi*; Masuda, Ryotaro*; Gejo, Tatsuo*; Hoshino, Masamitsu*

Photon Factory Activity Report 2021 (Internet), 2 Pages, 2021/00

no abstracts in English

Journal Articles

Systematic comparison of the structure of homoleptic tetradentate N$$_{2}$$O$$_{2}$$-type Schiff base complexes of tetravalent f-elements (M(IV) = Ce, Th, U, Np, and Pu) in solid state and in solution

Radoske, T.*; Kloditz, R.*; Fichter, S.*; M$"a$rz, J.*; Kaden, P.*; Patzschke, M.*; Schmidt, M.*; Stumpf, T.*; Walter, O.*; Ikeda, Atsushi

Dalton Transactions (Internet), 49(48), p.17559 - 17570, 2020/12

https://doi.org/10.1039/d0dt03405c
 Times Cited Count：10 Percentile：65.05(Chemistry, Inorganic & Nuclear)

Journal Articles

Development of molecular simulation technology for elucidating radiation concentration mechanism in fungi and lichens; Quantitative evaluation of complexation selectivity of secondary metabolites using quantum chemical calculations

Suno, Hiroya; Machida, Masahiko

RIST News, (66), p.3 - 16, 2020/10

no abstracts in English

Journal Articles

Quantum chemical calculations for the norbadione A complexes with Cs$$^+$$, K$$^+$$, and Na$$^+$$ in gas and aqueous phases

Suno, Hiroya; Machida, Masahiko

Chemical Physics Letters, 730, p.26 - 31, 2019/09

https://doi.org/10.1016/j.cplett.2019.05.012
 Times Cited Count：1 Percentile：4.21(Chemistry, Physical)

We perform quantum chemical calculations for the Cs$$^+$$, K$$^+$$, and Na$$^+$$ complexes of norbadione A (NBA), a pigment molecule in mushrooms known to accumulate Cs$$^+$$. A numerical two-step approach, by Ota $textit{et al.}$, is employed to examine its alkali-metal-cation complexation selectivity in aqueous solutions. Applying it to the neutral, di- and tetra-deprotonated NBAs, we confirm that the complexation selectivity on Cs$$^+$$ emerges only in high pHs, in which the di-protonated NBA dominates, in agreement with experimental results. This is the first demonstration of the approach for a biological molecule whose selectivity is known to be anomalous.

Oral presentation

Theoretical study of absorption of Cs and CsI to fullerenes

Kobayashi, Takanori; Yokoyama, Keiichi

no journal, , 

We have a plan for isotope separation of $$^{135}$$Cs by using the difference of rotational constants of CsI. In the plan, the adsorbent which can adsorb Cs species-selectively is desirable for the recovery of $$^{135}$$Cs after isotope-selective dissociation process of CsI. Paying attention to the difference of the chemical nature of CsI and Cs, fullerenes would be expected to be desirable as the adsorptive material. To confirm the idea, we have calculated the adsorption energy of Cs, CsI etc. to C$$_{60}$$ fullerene by using quantum chemistry calculation. We have also calculated the adsorption energy to the cluster model of illite, a kind of minerals which exists in soil and is known as a Cs$$^{+}$$ adsorbent. The results show that C$$_{60}$$ fullerene would be suitable to adsorb Cs atom in many CsI molecules. On the contrary, illite or other minerals would not be suitable for our purpose.

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