Mass spectrometric determination of heat of sublimation of uranium

Pattoret, A.; Drowart, Jean; Smoes, Simone

doi:10.1039/tf9696500098

Cited by 42 publications

(58 citation statements)

References 2 publications

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“…Therefore, we might conclude that the fan and CU(C 2 ) isomers should be preferentially obtained. Which of them is favored should depend on the formation process employed to produce UC 3 .…”

Section: Resultsmentioning

confidence: 99%

“…5,6,8 Therefore, it would be helpful to have a detailed knowledge of the molecular structure of new uraniumcarbon compounds. UC 3 was observed in mass spectrometry experiments and some thermochemical properties were measured, 5 although no structural data were obtained. Furthermore, UC 3 is a potential species for observation in matrix isolation spectroscopic experiments, where other uraniumcarbon compounds have already been observed.…”

Section: Introductionmentioning

confidence: 99%

“…7,8 Data on its molecular structure, stability, and spectroscopic properties should be very useful for the interpretation of such experiments. In the present work, we provide a detailed study of the molecular structure of uranium tricarbide, UC 3 . To the best of our knowledge, there is only a preliminary investigation by Wang et al 8 at the Density Functional Theory (DFT) level for two isomers of UC 3 .…”

Section: Introductionmentioning

confidence: 99%

“…In the present work, we provide a detailed study of the molecular structure of uranium tricarbide, UC 3 . To the best of our knowledge, there is only a preliminary investigation by Wang et al 8 at the Density Functional Theory (DFT) level for two isomers of UC 3 . Based on these calculations a band in the IR spectrum was assigned.…”

Section: Introductionmentioning

confidence: 99%

“…[2][3][4][5][6] Mass spectrometry studies allowed to obtain information about the stoichiometry of the uranium-carbon compounds formed in the gas phase as well as their relative abundances. More detailed information about their molecular structure has been obtained quite recently through spectroscopy studies.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Molecular structure of uranium carbides: Isomers of UC3

Zalazar

Rayón

Largo

2013

The Journal of Chemical Physics

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In this article, the most relevant isomers of uranium tricarbide are studied through quantum chemical methods. It is found that the most stable isomer has a fan geometry in which the uranium atom is bonded to a quasilinear C 3 unit. Both, a rhombic and a ring CU(C 2 ) structures are found about 104-125 kJ/mol higher in energy. Other possible isomers including linear geometries are located even higher. For each structure, we provide predictions for those molecular properties (vibrational frequencies, IR intensities, dipole moments) that could eventually help in their experimental detection. We also discuss the possible routes for the formation of the different UC 3 isomers as well as the bonding situation by means of a topological analysis of the electron density.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Molecular structure of uranium carbides: Isomers of UC3

Zalazar

Rayón

Largo

2013

The Journal of Chemical Physics

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Detection of uranium in industrial and mines samples by microwave plasma torch mass spectrometry

Yang

Sun

et al. 2016

J. Mass Spectrom.

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Microwave plasma torch (MPT), traditionally used as the light source for atomic emission spectrophotometry, has been employed as the ambient ionization source for sensitive detection of uranium in various ground water samples with widely available ion trap mass spectrometer. In the full-scan mass spectra obtained in the negative ion detection mode, uranium signal was featured by the uranyl nitrate complexes (e.g. [UO2 (NO3 )3 ](-) ), which yielded characteristic fragments in the tandem mass spectrometry experiments, allowing confident detection of trace uranium in water samples without sample pretreatment. Under the optimal experimental conditions, the calibration curves were linearly responded within the concentration levels ranged in 10-1000 µg·l(-1) , with the limit of detection (LOD) of 31.03 ng·l(-1) . The relative standard deviations (RSD) values were 2.1-5.8% for the given samples at 100 µg·l(-1) . The newly established method has been applied to direct detection of uranium in practical mine water samples, providing reasonable recoveries 90.94-112.36% for all the samples tested. The analysis of a single sample was completed within 30 s, showing a promising potential of the method for sensitive detection of trace uranium with improved throughput.

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Theoretical study of Pu and Am tetracarbide molecules

Pogány

Kovács

Konings

2014

Int J of Quantum Chemistry

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The electronic structure and ground‐state molecular properties of Pu and Am tetracarbides have been investigated by relativistic multireference calculations using CASSCF/CASPT2 theory as well as by density functional theory in conjunction with relativistic pseudopotentials. The CASSCF/CASPT2 treatment has been extended by spin–orbit coupling effects for selected species using the CAS state‐interaction method. The five atoms can form various structural isomers, from which 12 ones have been identified in our study. The electronic ground state in both molecules corresponds to a planar fan‐type structure of C2v symmetry, in which the actinide atom is connected to a bent C4 moiety. The other structures are much higher in energy, the ones computed in this study appear between 250 and 1050 kJ/mol. The bonding characteristics in the most relevant structures have been analyzed on the basis of the valence molecular orbitals and natural bond orbital analysis. The most stable structures have been characterized by their spectroscopic (vibrational and electron) properties. © 2014 Wiley Periodicals, Inc.

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Mass spectrometric determination of heat of sublimation of uranium

Cited by 42 publications

References 2 publications

Molecular structure of uranium carbides: Isomers of UC3

Molecular structure of uranium carbides: Isomers of UC3

Detection of uranium in industrial and mines samples by microwave plasma torch mass spectrometry

Theoretical study of Pu and Am tetracarbide molecules

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