Preparation and characterization of benzotriazolium perrhenate

Louis-Jean, James; Jang, Harry; Lawler, Keith V.; Forster, Paul M.; Ash, Jeffrey; Poineau, Frederic

doi:10.1016/j.ica.2019.119121

Title: Preparation and characterization of benzotriazolium perrhenate

Journal Article · 09 September 2019 · Inorganica Chimica Acta

DOI: https://doi.org/10.1016/j.ica.2019.119121 · OSTI ID:1801146

Louis-Jean, James ^[1]; Jang, Harry ^[2]; Lawler, Keith V. ^[2]; Forster, Paul M. ^[2]; Ash, Jeffrey ^[2]; Poineau, Frederic ^[2]

Univ. of Nevada, Las Vegas, NV (United States); OSTI
Univ. of Nevada, Las Vegas, NV (United States)

The title compound, [C₆H₆N₃][ReO₄], crystallizes in the monoclinic space group P2₁/c (a = 12.854(2) Å; b = 4.9121(8) Å; c = 14.819(2) Å). The solid-state structure of the compound is stabilized by a series of hydrogen bonds. The solubility of [C₆H₆N₃][ReO₄] was measured in H₂O, CH₃OH (MeOH), and HCl (0.5 M and 6 M). Nuclear magnetic resonance measurements (¹H NMR and ¹³C NMR) were performed, and results were consistent with the presence of the organic cation. The UV–visible spectrum shows a solvent dependency which DFT simulations indicate arise from which benzotriazole (BTA) species are present in solution (i. e., [C₆H₄N₃]^- in H₂O, C₆H₅N₃ in MeOH and [C₆H₆N₃]⁺ in 5 M HCl).

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of California, Berkeley, CA (United States)

Sponsoring Organization:: USDOE; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003180

OSTI ID:: 1801146

Journal Information:: Inorganica Chimica Acta, Journal Name: Inorganica Chimica Acta Vol. 498; ISSN 0020-1693

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (41)

The crystal structures of two Mercury Perrhenates Schriewer-P�ttgen, Marietta S.; Jeitschko, Wolfgang Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 620, Issue 11 https://doi.org/10.1002/zaac.19946201104	journal	November 1994
Energy-adjustedab initio pseudopotentials for the second and third row transition elements Andrae, D.; H�u�ermann, U.; Dolg, M. Theoretica Chimica Acta, Vol. 77, Issue 2 https://doi.org/10.1007/BF01114537	journal	January 1990
Hexaammine-cobalt(III) pertechnetate: preparation, structure and solubility Poineau, Frederic; Mausolf, Edward; Kerlin, William Journal of Radioanalytical and Nuclear Chemistry, Vol. 311, Issue 1 https://doi.org/10.1007/s10967-016-5052-6	journal	September 2016
Some aspects of copper corrosion in presence of benzotriazole and chloride ions Milić, S. M.; Antonijević, M. M. Corrosion Science, Vol. 51, Issue 1 https://doi.org/10.1016/j.corsci.2008.10.007	journal	January 2009
Inhibition of copper corrosion by 1,2,3-benzotriazole: A review Finšgar, Matjaž; Milošev, Ingrid Corrosion Science, Vol. 52, Issue 9 https://doi.org/10.1016/j.corsci.2010.05.002	journal	September 2010
Benzotriazole as a volatile corrosion inhibitor during the early stage of copper corrosion under adsorbed thin electrolyte layers Chen, Zhenyu; Huang, Ling; Zhang, Guoan Corrosion Science, Vol. 65 https://doi.org/10.1016/j.corsci.2012.08.019	journal	December 2012
Copper corrosion mitigation by binary inhibitor compositions of potassium sorbate and benzotriazole Gelman, D.; Starosvetsky, D.; Ein-Eli, Y. Corrosion Science, Vol. 82 https://doi.org/10.1016/j.corsci.2014.01.028	journal	May 2014
Heteropolymetallic complexes containing ReO4−: Catalytic oxidation of sulfide Li, Chen; Peng, Xiao; Zhang, Shou-Chun Inorganica Chimica Acta, Vol. 398 https://doi.org/10.1016/j.ica.2012.12.020	journal	March 2013
Wear and corrosion behaviour of Inconel 718 laser surface alloyed with rhenium Kurzynowski, Tomasz; Smolina, Irina; Kobiela, Karol Materials & Design, Vol. 132 https://doi.org/10.1016/j.matdes.2017.07.024	journal	October 2017
Dielectric properties of aqueous hydrochloric acid solutions Lileev, Alexander S.; Loginova, Dar’ya V.; Lyashchenko, Andrey K. Mendeleev Communications, Vol. 17, Issue 6 https://doi.org/10.1016/j.mencom.2007.11.024	journal	November 2007
Self-Assembly of the Hexabromorhenate(IV) Anion with Protonated Benzotriazoles: X-ray Structure and Magnetic Properties Martínez-Lillo, José; Kong, John; Julve, Miguel Crystal Growth & Design, Vol. 14, Issue 11 https://doi.org/10.1021/cg5011693	journal	September 2014
Rhenium(VII) Oxo and Imido Complexes: Synthesis, Structures, and Applications Romão, Carlos C.; Kühn, Fritz E.; Herrmann, Wolfgang A. Chemical Reviews, Vol. 97, Issue 8 https://doi.org/10.1021/cr9703212	journal	December 1997
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F. The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627 https://doi.org/10.1021/j100096a001	journal	November 1994
van der Waals Volumes and Radii Bondi, A. The Journal of Physical Chemistry, Vol. 68, Issue 3, p. 441-451 https://doi.org/10.1021/j100785a001	journal	March 1964
The Mechanism of the Inhibition of Corrosion by the Pertechnetate Ion. III Studies on the Perrhenate Ion Cartledge, G. H. The Journal of Physical Chemistry, Vol. 60, Issue 1 https://doi.org/10.1021/j150535a009	journal	January 1956
The Salts of Perrhenic Acid. I. The Alkali Metals and Ammonium ¹ Smith, Wm. T.; Long, Selma Harmon Journal of the American Chemical Society, Vol. 70, Issue 1 https://doi.org/10.1021/ja01181a110	journal	January 1948
Separation between Fast and Slow Polarizations in Continuum Solvation Models Cossi, Maurizio; Barone, Vincenzo The Journal of Physical Chemistry A, Vol. 104, Issue 46 https://doi.org/10.1021/jp000997s	journal	November 2000
Rhenium-catalysed dehydrogenative borylation of primary and secondary C(sp ³ )–H bonds adjacent to a nitrogen atom Murai, Masahito; Omura, Tetsuya; Kuninobu, Yoichiro Chemical Communications, Vol. 51, Issue 22 https://doi.org/10.1039/C4CC09508A	journal	January 2015
tert -Butyl nitrite mediated nitrogen transfer reactions: synthesis of benzotriazoles and azides at room temperature Azeez, Sadaf; Chaudhary, Priyanka; Sureshbabu, Popuri Organic & Biomolecular Chemistry, Vol. 16, Issue 37 https://doi.org/10.1039/C8OB01950A	journal	January 2018
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Weigend, Florian; Ahlrichs, Reinhart Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305 https://doi.org/10.1039/b508541a	journal	January 2005
Speciation of heptavalent technetium in sulfuric acid: structural and spectroscopic studies Poineau, Frederic; Weck, Philippe F.; German, Konstantin Dalton Transactions, Vol. 39, Issue 37 https://doi.org/10.1039/c0dt00695e	journal	January 2010
Comment on “Reaction field treatment of charge penetration” [J. Chem. Phys. 112, 5558 (2000)] Cancès, Eric; Mennucci, Benedetta The Journal of Chemical Physics, Vol. 114, Issue 10 https://doi.org/10.1063/1.1349091	journal	January 2001
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics Cancès, E.; Mennucci, B.; Tomasi, J. The Journal of Chemical Physics, Vol. 107, Issue 8 https://doi.org/10.1063/1.474659	journal	August 1997
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny Molecular Physics, Vol. 113, Issue 2 https://doi.org/10.1080/00268976.2014.952696	journal	September 2014
Dependence of the dielectric constant of electrolyte solutions on ionic concentration: A microfield approach Gavish, Nir; Promislow, Keith Physical Review E, Vol. 94, Issue 1 https://doi.org/10.1103/PhysRevE.94.012611	journal	July 2016
Density-Functional Theory for Time-Dependent Systems Runge, Erich; Gross, E. K. U. Physical Review Letters, Vol. 52, Issue 12 https://doi.org/10.1103/PhysRevLett.52.997	journal	March 1984
Excitation Energies from Time-Dependent Density-Functional Theory Petersilka, M.; Gossmann, U. J.; Gross, E. K. U. Physical Review Letters, Vol. 76, Issue 8 https://doi.org/10.1103/PhysRevLett.76.1212	journal	February 1996
OLEX2 : a complete structure solution, refinement and analysis program Dolomanov, Oleg V.; Bourhis, Luc J.; Gildea, Richard J. Journal of Applied Crystallography, Vol. 42, Issue 2 https://doi.org/10.1107/S0021889808042726	journal	January 2009
A new sulfate acid polymorph of 1,3-dihydrobenzotriazole Ramos-Organillo, Angel; Contreras, Rosalinda Acta Crystallographica Section C Crystal Structure Communications, Vol. 63, Issue 9 https://doi.org/10.1107/S0108270107031241	journal	August 2007
A short history of SHELX Sheldrick, George M. Acta Crystallographica Section A Foundations of Crystallography, Vol. 64, Issue 1, p. 112-122 https://doi.org/10.1107/S0108767307043930	journal	December 2007
A reinvestigation of the crystal structure of potassium perrhenate Lock, C. J. L.; Turner, G. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 31, Issue 6 https://doi.org/10.1107/S0567740875006097	journal	June 1975
Refinements of the crystal structures of KTcO ₄ , KReO ₄ and OsO ₄ . The bond lengths in tetrahedral oxoanions and oxides of d ⁰ transition metals Krebs, B.; Hasse, K. -D. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 32, Issue 5 https://doi.org/10.1107/S056774087600530X	journal	May 1976
Ammonium perrhenate at 295 and 135 K Kruger, G. J.; Reynhardt, E. C. Acta Crystallographica Section B, Vol. 34, Issue 1 https://doi.org/10.1107/S0567740878002721	journal	January 1978
Benzotriazolium picrate Zeng, Bo; Li, Ji; Wang, Guo-dong Acta Crystallographica Section E Structure Reports Online, Vol. 67, Issue 6 https://doi.org/10.1107/S1600536811018307	journal	May 2011
SHELXT – Integrated space-group and crystal-structure determination Sheldrick, George M. Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 1, p. 3-8 https://doi.org/10.1107/S2053273314026370	journal	January 2015
Synthesis, crystal structure and Hirshfeld surface analysis of a polymeric bismuthate(III) halide complex, (C ₆ H ₆ N ₃ ) ₂ [BiCl ₅ ]·2H ₂ O Boukoum, Chaima; Aloui, Zouhaier; Ferretti, Valeria Acta Crystallographica Section E Crystallographic Communications, Vol. 73, Issue 11 https://doi.org/10.1107/S2056989017015134	journal	October 2017
An unexpected rhenium(IV)–rhenium(VII) salt: [Co(NH ₃ ) ₆ ] ₃ [Re ^VII O ₄ ][Re ^IV F ₆ ] ₄ ·6H ₂ O Louis–Jean, James; Mariappan Balasekaran, Samundeeswari; Hagenbach, Adelheid Acta Crystallographica Section E Crystallographic Communications, Vol. 75, Issue 8 https://doi.org/10.1107/S2056989019009757	journal	July 2019
Synthesis and structure investigation of Co(III) complex salts with the perrhenate anion Baidina, I. A.; Filatov, E. Yu.; Makotchenko, E. V. Journal of Structural Chemistry, Vol. 53, Issue 1 https://doi.org/10.1134/S0022476612010143	journal	February 2012
Darstellung und Untersuchung einiger Pertechnetate des Typs MeITc04 Keller, C.; Kanellakopulos, B. Radiochimica Acta, Vol. 1, Issue 2 https://doi.org/10.1524/ract.1963.1.2.107	journal	January 1963
Rhenium(VII) Compounds as Inorganic Precursors for the Synthesis of Organic Reaction Catalysts Leszczyńska-Sejda, Katarzyna; Benke, Grzegorz; Malarz, Joanna Molecules, Vol. 24, Issue 8 https://doi.org/10.3390/molecules24081451	journal	April 2019

Similar Records

Copper(II) perrhenate Cu(C{sub 3}H{sub 7}OH){sub 2}(ReO{sub 4}){sub 2}: Synthesis from isopropanol and CuReO{sub 4}, structure and properties

Journal Article · 2015 · Journal of Solid State Chemistry · OSTI ID:22573987

Engel, J. M.; Schmidt, M.; Tsirlin, A. A.; +1 more

Synthesis and characterization of rhenium thiolate complexes. Crystal and molecular structures of [NBu{sub 4}][ReO(H{sub 2}O)Br{sub 4}]{center_dot}2H{sub 2}O, [Bu{sub 4}N][ReOBr{sub 4}(OPPh{sub 3})], [ReO(SC{sub 5}H{sub 4}N){sub 3}], [ReO(SC{sub 4}H{sub 3}N{sub 2}){sub 3}][ReO(OH)(SC{sub 5}H{sub 4}N-3,6-(SiMe{sub 2}Bu{sup t}){sub 2}){sub 2}], [Re(N{sub 2}COC{sub 6}H{sub 5})(SC{sub 5}H{sub 4}N)Cl(PPh{sub 3}){sub 2}], and [Re(PPh{sub 3})(SC{sub 4}H{sub 3}N{sub 2}){sub 3}]

Journal Article · 1996 · Inorganic Chemistry · OSTI ID:477556

Rose, D J; Maresca, K P; Kettler, P B

Chelating properties of 2-((diphenylphosphino)methyl)pyridine N,P-dioxide and 2,6-bis((diphenylphosphino)methyl)pyridine N,P,P[prime]-trioxide toward f-element ions

Journal Article · 1993 · Inorganic Chemistry; (United States) · OSTI ID:6259810

Rapko, B M; Duesler, E N; Paine, R T; +2 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
DFT simulation
NMR spectroscopy
benzotriazolium
crystal structure
perrhenate

Title: Preparation and characterization of benzotriazolium perrhenate

Citation Formats

References (41)

Linked Research (1)

Similar Records

Related Subjects