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Journal Articles

Unusually kinetically inert monocationic neptunyl complex with a fluorescein-modified 1,10-phenanthroline-2,9-dicarboxylate ligand; Specific separation and detection in gel electrophoresis

Yamagata, Kazuhito*; Ouchi, Kazuki; Marumo, Kazuki*; Tasaki-Handa, Yuiko*; Haraga, Tomoko; Saito, Shingo*

Inorganic Chemistry, 62(2), p.730 - 738, 2023/01

https://doi.org/10.1021/acs.inorgchem.2c02908

Times Cited Count：2 Percentile：78.4(Chemistry, Inorganic & Nuclear)

The inert NpO $_{2}$ $^{+}$ complex with a fluorescein-modified phenanthroline-2,9-dicarboxylic acid was found by kinetic selection using polyacrylamide gel electrophoresis (PAGE) from a small chemical library. The small spontaneous dissociation rate constant of 810 $^{-6}$ s $^{-1}$ (the half-life of 23 hours) was determined. This is the singly-charged NpO $_{2}$ $^{+}$ complex exhibiting unusual kinetic inertness in aqueous solution, one million times slower than widely accepted fast kinetics of neptunyl complexes. Selective fluorescence detection of NpO $_{2}$ $^{+}$ was achieved in PAGE with a detection limit of 68 pmol dm $^{-3}$ (17 fg). This system was successfully applied to simulated spent nuclear fuel and high-level radioactive waste samples.

Journal Articles

Complex chemistry with complex compounds

Eichler, R.*; Asai, Masato; Brand, H.*; Chiera, N. M.*; Di Nitto, A.*; Dressler, R.*; Dllmann, Ch. E.*; Even, J.*; Fangli, F.*; Goetz, M.*; et al.

EPJ Web of Conferences, 131, p.07005_1 - 07005_7, 2016/12

https://doi.org/10.1051/epjconf/201613107005

Times Cited Count：3 Percentile：72.98(Chemistry, Inorganic & Nuclear)

In recent years gas-phase chemical studies assisted by physical pre-separation allowed for the productions and investigations of fragile single molecular species of superheavy elements. The latest highlight is the formation of very volatile hexacarbonyl compound of element 106, Sg(CO) $_{6}$ . Following this success, second-generation experiments were performed to measure the first bond dissociation energy between the central metal atom and the surrounding ligand. The method using a tubular decomposition reactor was developed and successfully applied to short-lived Mo(CO) $_{6}$ , W(CO) $_{6}$ , and Sg(CO) $_{6}$ .

Journal Articles

Decomposition studies of group 6 hexacarbonyl complexes, 1; Production and decomposition of Mo(CO) and W(CO)

Usoltsev, I.*; Eichler, R.*; Wang, Y.*; Even, J.*; Yakushev, A.*; Haba, Hiromitsu*; Asai, Masato; Brand, H.*; Di Nitto, A.*; Dllmann, Ch. E.*; et al.

Radiochimica Acta, 104(3), p.141 - 151, 2016/03

https://doi.org/10.1515/ract-2015-2445

Times Cited Count：31 Percentile：95.03(Chemistry, Inorganic & Nuclear)

Conditions of the production and decomposition of hexacarbonyl complexes of short-lived Mo and W isotopes were investigated to study thermal stability of the heaviest group 6 hexacarbonyl complex Sg(CO). A tubular flow reactor was tested to decompose the hexacarbonyl complexes and to extract the first bond dissociation energies. A silver was found to be the most appropriate reaction surface to study the decomposition of the group 6 hexacarbonyl. It was found that the surface temperature at which the decomposition occurred was correlated to the first bond dissociation energy of Mo(CO) and W(CO), indicating that the first bond dissociation energy of Sg(CO) could be determined with this technique.

Journal Articles

Analytic cross sections for electron impact collisions with nitrogen molecules

Tabata, Tatsuo*; Shirai, Toshizo*; Sataka, Masao; Kubo, Hirotaka

Atomic Data and Nuclear Data Tables, 92(3), p.375 - 406, 2006/05

https://doi.org/10.1016/j.adt.2006.02.002

Times Cited Count：73 Percentile：95.13(Physics, Atomic, Molecular & Chemical)

no abstracts in English

Journal Articles

Direct ab initio molecular dynamics study of the two photodissociation channels of formic acid

Kurosaki, Yuzuru; Yokoyama, Keiichi; Teranishi, Yoshiaki

Chemical Physics, 308(3), p.325 - 334, 2005/01

https://doi.org/10.1016/j.chemphys.2004.05.032

Times Cited Count：23 Percentile：60.47(Chemistry, Physical)

A total of 1200 trajectories have been integrated for the two dissociation channels of formic acid, HCOOH H $_{2}$ O + CO (1) and HCOOH CO $_{2}$ + H $_{2}$ (2), which occur with 248 and 193 nm photons, using the direct ab initio molecular dynamics method at the RMP2(full)/cc-pVDZ level of theory. It was found that the percentage of the energy distributed to a relative translational mode in reaction 2 is much larger than that in reaction 1. This is mainly due to the difference in the geometry of transition state (TS); the H $_{2}$ O geometry in the TS of reaction 1 was predicted to significantly deviate from the equilibrium one, whereas the CO $_{2}$ and H $_{2}$ geometries in the TS of reaction 2 were found to be more similar to their equilibrium ones. It was also found that the product diatomic molecules, CO and H $_{2}$ , are both vibrationally and rotationally excited. The calculated relative population of the vibrationally excited CO for the 248 nm photodissociation was consistent with experiment.

Journal Articles

Photodissociation of acetaldehyde, CH $_{3}$ CHOCH $_{3}$ +HCO; Direct ab initio molecular dynamics study

Kurosaki, Yuzuru; Yokoyama, Keiichi

Chemical Physics Letters, 371(5-6), p.568 - 575, 2003/04

https://doi.org/10.1016/S0009-2614(03)00313-0

Times Cited Count：31 Percentile：69.48(Chemistry, Physical)

A total of 400 trajectories for the photodissociation, CH $_{3}$ CHOCH $_{3}$ +HCO, on the T $_{1}$ potential surface have been calculated using the direct ab initio molecular dynamics method at the UB3LYP/cc-pVDZ level of theory. It was predicted that the product CH $_{3}$ is neither vibrationally nor rotationally excited and HCO is vibrationally not excited but rotationally excited. The averaged HCO rotational energy was calculated to be 1.1 kcal/mol, which is 15.1 % of the available energy, 7.3 kcal/mol. The present result agrees with experiment within just a few percent of the observed data.

Journal Articles

Photodissociation of acetaldehyde, CH $_{3}$ CHOCH $_{4}$ +CO: Direct ab initio dynamics study

Kurosaki, Yuzuru; Yokoyama, Keiichi

Journal of Physical Chemistry A, 106(47), p.11415 - 11421, 2002/11

https://doi.org/10.1021/jp020998f

Times Cited Count：36 Percentile：73.04(Chemistry, Physical)

A total of 100 trajectories for the photodissociation, CH $_{3}$ CHO CH $_{4}$ + CO, on the S0 potential surface have been calculated using the direct ab initio molecular dynamics method at the RMP2(full)/cc-pVDZ level of theory. The energy distributions for the relative translational energy, the CO internal energy, and the CH $_{4}$ internal energy were calculated to be 28, 20, and 51 %, respectively. It was predicted that the product CO is highly rotationally excited but vibrationally almost not excited; on average, the rotational and vibrational quantum numbers were 68.2 and 0.15, respectively, which qualitatively agrees with the recent observation of Gherman et al. (J. Chem. Phys. 2001, 114, 6128.)

JAEA Reports

Proceedings of the Workshop on Applications of IRFEL and Nuclear Isomers; Septemper 28, 2001, JAERI, Tokai, Japan

Yamauchi, Toshihiko; Hayakawa, Takehito; Shizuma, Toshiyuki

JAERI-Conf 2002-007, 54 Pages, 2002/08

JAERI-Conf-2002-007.pdf:5.32MB

The workshop on application of free-electron laser (FEL) and nuclear isomer study was held at Tokai Research Establishment of JAERI on September 28. The workshop was devoted to the discussions and the presentations of two thema as follows: Six papers associated with the laser compton gamma-ray, the photonuclear physics and the nuclear astrophysics using the gannma-ray produced by the T3 laser were presented in the morning session. Seven papers including an invited talk on the behavior of molecules in intense laser light fields and associated with the chemical decomposition of dioxin, the silicon isotope separetion, the infrared photoexcitation spectroscopy, the laser-tissue interaction and the single-wall carbon nanotube and nanohorn by FEL etc. were also presented in the afternoon session. The intensive discussion was exchanged among approximately 50 participants. Each performance during the first workshop was fully telecomunicated by a video conference system between Tokai and Kizu (Kansai Research Establishment) sites.

Journal Articles

High enrichment of $^{28}$ Si by infrared multiple photon decomposition of Si $_{2}$ F $_{6}$

Yokoyama, Atsushi; Oba, Hironori; Shibata, Takemasa; Kawanishi, Shunichi*; Sugimoto, Shunichi*; Ishii, Takeshi*; Oya, Akio*; Miyamoto, Yoshiki*; Isomura, Shohei*; Arai, Shigeyoshi*

Journal of Nuclear Science and Technology, 39(4), p.457 - 462, 2002/04

https://doi.org/10.3327/jnst.39.457

Times Cited Count：2 Percentile：17.03(Nuclear Science & Technology)

no abstracts in English

Journal Articles

Potential energy surface for the C $_{2}$ H $_{4}$ + Cl $_{2}$ C $_{2}$ H $_{4}$ Cl + Cl reaction; Ab initio molecular orbital study

Kurosaki, Yuzuru

Journal of Molecular Structure; THEOCHEM, 545(1-3), p.225 - 232, 2001/07

The CASSCF and MRCI calculations with the cc-pVTZ basis set have been carried out for the C $_{2}$ H $_{4}$ + Cl $_{2}$ C $_{2}$ H $_{4}$ Cl + Cl reaction. It has been revealed that the reaction has a small barrier from the C $_{2}$ H $_{4}$ Cl + Cl side at the CASSCF level of theory, but it has no barrier at the MRCI level. Namely, the C $_{2}$ H $_{4}$ Cl + Cl C $_{2}$ H $_{4}$ + Cl $_{2}$ reaction was predicted to be a spontaneous reaction. The result of the MRCI calculation strongly supports the prediction of our previous PMP4(SDTQ) calculation [J. Mol. Struct. (Theochem) 503 (2000) 231].

Journal Articles

Inner shell excitation and dissociation of condensed formamide

Ikeura, Hiromi*; Sekiguchi, Tetsuhiro; Kitajima, Yoshinori*; Baba, Yuji

Applied Surface Science, 169-170, p.282 - 286, 2001/01

https://doi.org/10.1016/S0169-4332(00)00671-1

Times Cited Count：8 Percentile：44.94(Chemistry, Physical)

Carbon and nitrogen K-shell excitation and dissociation of condensed formamide at 96 K were studied by near edge X-ray absorption fine structure (NEXAFS) recorded by total electron yield (TEY), total ion yield (TIY) and photon-stimulated desorption (PSD) yield of H+ measurements. It was found that electronic transitions from the C1s or the N1s to the *(C-H) and/or (N-H) enhanced ion yield of H+ from the C-H and/or N-H functional group. This selective dissociation indicates that the corresponding unoccupied molecular orbital has an antibonding character of the C-H and/or N-H. To investigate the molecular orientation of condensed formamide, incidence-angle-dependent TEY-NEXAFS spectra were measured. The CNO plane of the adsorbed formamide molecule is determined to be tilted away from the surface by an averaged angle of about 42 degrees.

Journal Articles

Photodissociation dynamics of CBrClF $_{2}$ at 157.6nm, 1; Experimental study using a photofragment translational spectroscopy

Yokoyama, Atsushi; Yokoyama, Keiichi; Takayanagi, Toshiyuki

Journal of Chemical Physics, 114(4), p.1617 - 1623, 2001/01

https://doi.org/10.1063/1.1333007

Times Cited Count：6 Percentile：18.65(Chemistry, Physical)

no abstracts in English

Journal Articles

Decomposition experiment of dioxins by IR laser irradiation

Yamauchi, Toshihiko; Ito, Shinichi*; Minehara, Eisuke

Technical Digest on 4th Pacific Rim Conference on Lasers and Electro-Optics (CLEO/Pacific Rim 2001), p.I_148 - I_149, 2001/00

The decomposition of dioxin analogues by infrared (IR) laser irradiation includes thermal destruction and multiple-photon dissociation. It is important for the decomposition to choose the laser wavelength which is highly absorbed. The thermal decomposition takes place by the irradiation of the low IR laser power. Considering the model of thermal decomposition, it is discussed that the adjacent water vapor assists the decomposition (dechlorination) of dioxin analogues in addition to the thermal decomposition by the direct laser absorption.

Journal Articles