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Journal Articles

Quantum simulation verifies the stability of an 18-coordinated actinium-helium complex

Ozama, Eiki*; Adachi, Sadia*; Takayanagi, Toshiyuki*; Shiga, Motoyuki

Chemistry; A European Journal, 24(48), p.12716 - 12721, 2018/08

 Times Cited Count:1 Percentile:90.65(Chemistry, Multidisciplinary)

The structures of trivalent actinium cation in helium clusters (Ac$$^{3+}$$He$$_n^{}$$) have been studied by quantum path integral molecular dynamics simulations with different cluster sizes, $$n$$ = 18-200. The nuclear quantum effect of helium atoms plays an important role in the vibrational amplitude of the Ac$$^{3+}$$-He complex at low temperatures (1-3 K) where the complex is stable. We found that the coordination number of helium atoms comprising the first solvation shell can be as high as eighteen. In this case, the helium atoms are arranged in D$$_{4d}^{}$$ symmetry. The Ac$$^{3+}$$-He$$_{18}^{}$$ complex becomes more rigid as the cluster increases in sizes, implying that it becomes more stable. The simulation results are based on an accurate description of the Ac$$^{3+}$$-He interaction using relativistic ab initio calculations.

Journal Articles

Proton order-disorder phenomena in a hydrogen-bonded rhodium-$$eta$$$$^{5}$$-semiquinone complex; A Possible dielectric response mechanism

Mitsumi, Minoru*; Ezaki, Kazunari*; Komatsu, Yuki*; Toriumi, Koshiro*; Miyato, Tatsuya*; Mizuno, Motohiro*; Azuma, Nobuaki*; Miyazaki, Yuji*; Nakano, Motohiro*; Kitagawa, Yasutaka*; et al.

Chemistry; A European Journal, 21(27), p.9682 - 9696, 2015/06

 Times Cited Count:5 Percentile:75.02(Chemistry, Multidisciplinary)

Journal Articles

Mesoporous silica particles as topologically crosslinking fillers for poly($$N$$-isopropylacrylamide) hydrogels

Miyamoto, Nobuyoshi*; Shimasaki, Kotaro*; Yamamoto, Kosuke*; Shintate, Morio*; Kamachi, Yuichiro*; Bastakoti, B. P.*; Suzuki, Norihiro*; Motokawa, Ryuhei; Yamauchi, Yusuke*

Chemistry; A European Journal, 20(46), p.14955 - 14958, 2014/11

 Times Cited Count:14 Percentile:49.61(Chemistry, Multidisciplinary)

Journal Articles

Unravelling the mechanism of force-induced ring-opening of benzocyclobutenes

Ribas-Arino, J.*; Shiga, Motoyuki; Marx, D.*

Chemistry; A European Journal, 15(48), p.13331 - 13335, 2009/11

 Times Cited Count:35 Percentile:28.55(Chemistry, Multidisciplinary)

By exploring force-transformed potential energy surfaces of both $$cis$$ and $$trans$$ 1,2-disubstitutedbenzocyclobutene molecule, we unravel the mechanism of force-induced ring-opening. The expected conrotatory process of $$cis$$ reactant leading to $$E$$,$$Z$$ product is only observed at very small forces, whereas disrotatory ring-opening yields $$E$$,$$E$$ diene at larger forces, which is shown to be a concerted process.

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