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Author |
Ben Abdallah, M.A.; Bacchi, A.; Parisini, A.; Canossa, S.; Bergamonti, L.; Balestri, D.; Kamoun, S. |
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Title |
Crystal structure, vibrational, electrical, optical and DFT study of C₂H₁0N₂(IO₃)₂.HIO₃ |
Type |
A1 Journal article |
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Year  |
2020 |
Publication |
Journal Of Molecular Structure |
Abbreviated Journal |
J Mol Struct |
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Volume |
1215 |
Issue |
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Pages |
128254-12 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The reinvestigation of the EDA-HIO3-H2O system using a different stoichiometric ratio gives rise to a new iodate salt C2H10N2(IO3)(2 center dot)HIO3 denoted as EBIMIA. In this study, we reported the structural properties of ethylenediammonium bis iodate mono iodic acid using X-ray powder and single crystal diffraction at room temperature. The Hirshfeld and the potential energy surface analysis reveal that I center dot center dot center dot O and N-H center dot center dot center dot O are the most noticeable interactions that took place inside the crystal and contribute to the cohesion and stability of the synthesized compound. The DSC measurement shows that this iodate salt undergoes two structural phase transitions, the first occurs at T = 290 K while the second occurs at T = 363 K. However, the dielectric analysis confirms only the second transition because it lies in the studied temperature domain 338-413K. Besides, the impedance data obey a circuit model consisting of a parallel combination of a bulk resistance and CPE. The frequency dispersion of the conductivity follows Jonscher's law and the charge carrier transport may be interpreted using the correlation barrier hopping mechanism (CBH). Finally, the electronic properties and the vibrational analysis of this novel iodate salt are studied using DFT and compared to the experimental data given by the FT-IR, Raman and UV-visible spectroscopies. (C) 2020 Elsevier B.V. All rights reserved. |
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Wos |
000537221300012 |
Publication Date |
2020-04-16 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-2860 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.8 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
; The authors are grateful to Pr. Giovani Predieri, Pr. Pier Paolo Lottici, and Pr. Danilo Bersani, for their help with the vibrational measurement. Moreover, authors wish to thank, Pr. Salvatore Vantaggio and Dr. Silvio Scaravonati for their contribution in carrying out the impedance spectroscopy measurements. The authors acknowledge also the Analytical Chemistry, Cultural Heritage, Inorganic Chemistry and Crystallography Unit (SCVSA department, university of Parma, Italy) and the Tunisian Ministry of Higher Education and Scientific Research (LR11ES46) for their support. ; |
Approved |
Most recent IF: 3.8; 2020 IF: 1.753 |
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Call Number |
UA @ admin @ c:irua:170148 |
Serial |
6480 |
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Author |
Bal, K.M.; Cautereels, J.; Blockhuys, F. |
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Title |
Structures and spectroscopic properties of sulfur-nitrogen-pnictogen chains : R2P-N=S=N-PR2 and R2P-N=S=N-AsR2 |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Journal of molecular structure |
Abbreviated Journal |
J Mol Struct |
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Volume |
1132 |
Issue |
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Pages |
102-108 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The conformational and configurational preferences of Me2PNSNPMe2 (3) and Me2PNSNAsMe2 (4) have been identified using quantum chemical calculations at the DFT/B3LYP/6-311+G* level of theory. An approach in which energetic, structural (geometries and bond orders), electronic (analysis of the electron density) and spectroscopic properties are combined leads to the conclusion that these sulfur-nitrogen-pnictogen chains share many of the properties of their chalcogen-nitrogen analogues but that the through-space intramolecular interactions favouring the Z,Z configuration are even weaker than in these latter compounds. The results of this analysis also lead to an unambiguous assignment of the variable-temperature 31P and 15N NMR spectra of these compounds and their structures both in solution and in the solid state. |
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Place of Publication |
Amsterdam |
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Wos |
000393254400015 |
Publication Date |
2016-08-07 |
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Edition |
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ISSN |
0022-2860 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
1.753 |
Times cited |
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Open Access |
Not_Open_Access: Available from 03.10.2019
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Notes |
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Approved |
Most recent IF: 1.753 |
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Call Number |
UA @ lucian @ c:irua:145533 |
Serial |
4726 |
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Author |
Stefaniak, E.A.; Darchuk, L.; Sapundjiev, D.; Kips, R.; Aregbe, Y.; Van Grieken, R. |
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Title |
New insight into UO2F2 particulate structure by micro-Raman spectroscopy |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Journal of molecular structure |
Abbreviated Journal |
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Volume |
1040 |
Issue |
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Pages |
206-212 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Uranyl fluoride particles produced via hydrolysis of uranium hexafluoride have been deposited on different substrates: polished graphite disks, silver foil, stainless steel and gold-coated silicon wafer, and measured with micro-Raman spectroscopy (MRS). All three metallic substrates enhanced the Raman signal delivered by UO2F2 in comparison to graphite. The fundamental stretching of the UO band appeared at 867 cm−1 in case of the graphite substrate, while in case of the others it was shifted to lower frequencies (down to 839 cm−1). All applied metallic substrates showed the expected effect of Raman signal enhancement; however the gold layer appeared to be most effective. Application of new substrates provides more information on the molecular structure of uranyl fluoride precipitation, which is interesting for nuclear safeguards and nuclear environmental analysis. |
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Wos |
000318961000027 |
Publication Date |
2013-02-19 |
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Series Issue |
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Edition |
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ISSN |
0022-2860 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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no |
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Call Number |
UA @ admin @ c:irua:107123 |
Serial |
8299 |
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Author |
Michielsen, B.; Verlackt, C.; van der Veken, B.J.; Herrebout, W.A. |
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Title |
C-H\cdots X (X = S, P) hydrogen bonding : the complexes of halothane with dimethyl sulfide and trimethylphosphine |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal Of Molecular Structure |
Abbreviated Journal |
J Mol Struct |
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Volume |
1023 |
Issue |
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Pages |
90-95 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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Abstract |
The formation of CH⋯S and CH⋯P hydrogen bonded complexes of halothane, CHBrClCF3, with dimethyl sulfide(-d6) and trimethylphosphine(-d9) have been studied in solutions of liquid krypton using infrared and Raman spectroscopy. In the 1:1 complexes, the halothane CH stretching mode is found to be red-shifted by 43 cm−1 in the dimethyl sulfide complex, and by 63 cm−1 in the trimethylphosphine complex. The complexation enthalpies were derived and amount to −10.7(2) and −11.2(2) kJ mol−1 for the respective complexes. The experiments were supported by ab initio calculations and Monte Carlo simulations. The obtained data for the CH⋯S and CH⋯P hydrogen bonds is compared to that of corresponding CH⋯O and CH⋯N hydrogen bonds. |
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Publisher |
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Place of Publication |
Amsterdam |
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Wos |
000308971900017 |
Publication Date |
2012-03-23 |
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ISSN |
0022-2860; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.753 |
Times cited |
21 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.753; 2012 IF: 1.404 |
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Call Number |
UA @ lucian @ c:irua:100917 |
Serial |
3519 |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
The impact of quantum chemical methods on the interpretation of molecular spectra of carbon clusters (review article) |
Type |
A1 Journal article |
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Year |
1993 |
Publication |
Journal of molecular structure |
Abbreviated Journal |
J Mol Struct |
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Volume |
294 |
Issue |
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Pages |
21-24 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Place of Publication |
Amsterdam |
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Wos |
A1993KU48000006 |
Publication Date |
2002-07-25 |
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ISSN |
0022-2860; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.602 |
Times cited |
21 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:6148 |
Serial |
1560 |
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