Structural Insights into the Vapochromic Behavior of Pt- and Pd-Based Compounds

Belviso, Benny Danilo; Marin, Francesco; Fuertes, Sara; Sicilia, Violeta; Rizzi, Rosanna; Ciriaco, Fulvio; Cappuccino, Chiara; Dooryhee, Eric; Falcicchio, Aurelia; Maini, Lucia; Altomare, Angela; Caliandro, Rocco

doi:10.1021/acs.inorgchem.1c00081

Structural Insights into the Vapochromic Behavior of Pt- and Pd-Based Compounds

Journal Article · Thu Apr 15 00:00:00 EDT 2021 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.1c00081· OSTI ID:1798482

Belviso, Benny Danilo ^[1]; Marin, Francesco ^[2]; ^[3]; ^[3]; Rizzi, Rosanna ^[1]; Ciriaco, Fulvio ^[4]; Cappuccino, Chiara ^[5]; Dooryhee, Eric ^[6]; Falcicchio, Aurelia ^[1]; ^[2]; ^[1]; ^[1]

Inst.of Crystallography, Bari (Italy)
Univ. di Bologna (Italy)
Univ. de Zaragoza-CSIC (Spain)
Univ. di Bari (Italy)
Univ. of Limerick (Ireland)
Brookhaven National Lab. (BNL), Upton, NY (United States)

Anionic complexes having vapochromic behavior are investigated: [K(H₂O)][M(ppy)(CN)₂], [K(H₂O)][M(bzq)(CN)₂], and [Li(H₂O)_n][Pt(bzq)(CN)₂], where ppy = 2-phenylpyridinate, bzq = 7,8-benzoquinolate, and M = Pt(II) or Pd(II). These hydrated potassium/lithium salts exhibit a change in color upon being heated to 380 K, and they transform back into the original color upon absorption of water molecules from the environment. The challenging characterization of their structure in the vapochromic transition has been carried out by combining several experimental techniques, despite the availability of partially ordered and/or impure crystalline material. Room-temperature single-crystal and powder X-ray diffraction investigation revealed that [K(H₂O)][Pt(ppy)(CN)₂] crystallizes in the Pbca space group and is isostructural to [K(H₂O)][Pd(ppy)(CN)₂]. Variable-temperature powder X-ray diffraction allowed the color transition to be related to changes in the diffraction pattern and the decrease in sample crystallinity. Water loss, monitored by thermogravimetric analysis, occurs in two stages, well separated for potassium Pt compounds and strongly overlapped for potassium Pd compounds. Furthermore, the local structure of potassium compounds was monitored by in situ pair distribution function (PDF) measurements, which highlighted changes in the intermolecular distances due to a rearrangement of the crystal packing upon vapochromic transition.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012704; AC02-98CH10886

OSTI ID:: 1798482

Report Number(s):: BNL--221678-2021-JAAM

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 9 Vol. 60; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (44)

Vapochromic Platinum(II) Complexes: Crystal Engineering toward Intelligent Sensing Devices: Vapochromic Platinum(II) Complexes Kobayashi, Atsushi; Kato, Masako European Journal of Inorganic Chemistry, Vol. 2014, Issue 27 https://doi.org/10.1002/ejic.201402315	journal	August 2014
Über Kaliumtetracyanoplatinat(II), Kaliumtetracyanopalladat(II) und deren Monohydrate Mühle, Claus; Nuss, Jürgen; Dinnebier, Robert E. Zeitschrift für anorganische und allgemeine Chemie, Vol. 630, Issue 10 https://doi.org/10.1002/zaac.200400148	journal	August 2004
Ab-initio structure determination of LiSbWO6 by X-ray powder diffraction Le Bail, A.; Duroy, H.; Fourquet, J. L. Materials Research Bulletin, Vol. 23, Issue 3 https://doi.org/10.1016/0025-5408(88)90019-0	journal	March 1988
SNIP, a statistics-sensitive background treatment for the quantitative analysis of PIXE spectra in geoscience applications Ryan, C. G.; Clayton, E.; Griffin, W. L. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 34, Issue 3 https://doi.org/10.1016/0168-583X(88)90063-8	journal	September 1988
Principal component analysis Wold, Svante; Esbensen, Kim; Geladi, Paul Chemometrics and Intelligent Laboratory Systems, Vol. 2, Issue 1-3 https://doi.org/10.1016/0169-7439(87)80084-9	journal	August 1987
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
Synthesis, optical properties, acid-base vapochromism and anti-counterfeiting of novel π-extended pyridine fused coumarins Karmakar, Saheli; Ray, Debdas Journal of Luminescence, Vol. 223 https://doi.org/10.1016/j.jlumin.2020.117229	journal	July 2020
Dynamic characterization of structural changes in vapochromic compounds by pair distribution function Caliandro, R.; Belviso, B. D.; Cuocci, C. Powder Diffraction, Vol. 32, Issue S1 https://doi.org/10.1017/S0885715617000094	journal	February 2017
Room-Temperature Orange-Red Phosphorescence by Way of Intermolecular Charge Transfer in Single-Component Phenoxazine–Quinoline Conjugates and Chemical Sensing Bhattacharjee, Indranil; Acharya, Nirmalya; Karmakar, Saheli The Journal of Physical Chemistry C, Vol. 122, Issue 37 https://doi.org/10.1021/acs.jpcc.8b06171	journal	August 2018
“Vapochromic” Compounds as Environmental Sensors. 2. Synthesis and Near-Infrared and Infrared Spectroscopy Studies of [Pt(arylisocyanide) ₄ ][Pt(CN) ₄ ] upon Exposure to Volatile Organic Compound Vapors Daws, Charles A.; Exstrom, Christopher L.; Sowa,, John R. Chemistry of Materials, Vol. 9, Issue 1 https://doi.org/10.1021/cm960397z	journal	January 1997
Vapochromism in Organometallic and Coordination Complexes: Chemical Sensors for Volatile Organic Compounds Wenger, Oliver S. Chemical Reviews, Vol. 113, Issue 5 https://doi.org/10.1021/cr300396p	journal	January 2013
Electronic Spectroscopy of Chloro(terpyridine)platinum(II) Bailey, James A.; Hill, Michael G.; Marsh, Richard E. Inorganic Chemistry, Vol. 34, Issue 18 https://doi.org/10.1021/ic00122a015	journal	August 1995
New Dicyano Cyclometalated Compounds Containing Pd(II)–Tl(I) Bonds as Building Blocks in 2D Extended Structures: Synthesis, Structure, and Luminescence Studies Sicilia, Violeta; Forniés, Juan; Fuertes, Sara Inorganic Chemistry, Vol. 51, Issue 20 https://doi.org/10.1021/ic300808z	journal	September 2012
New Water Soluble and Luminescent Platinum(II) Compounds, Vapochromic Behavior of [K(H ₂ O)][Pt(bzq)(CN) ₂ ], New Examples of the Influence of the Counterion on the Photophysical Properties of d ⁸ Square-Planar Complexes Forniés, Juan; Fuertes, Sara; López, J. Antonio Inorganic Chemistry, Vol. 47, Issue 16 https://doi.org/10.1021/ic800265q	journal	August 2008
Emission Spectroscopic Properties of the Red Form of Dichloro(2,2‘-bipyridine)platinum(II). Role of Intermolecular Stacking Interactions Connick, William B.; Henling, Lawrence M.; Marsh, Richard E. Inorganic Chemistry, Vol. 35, Issue 21 https://doi.org/10.1021/ic960511f	journal	January 1996
Linear-Chain Structures of Platinum(II) Diimine Complexes Connick, William B.; Marsh, Richard E.; Schaefer, William P. Inorganic Chemistry, Vol. 36, Issue 5 https://doi.org/10.1021/ic961232v	journal	February 1997
Lowest Electronic Excited States of Platinum(II) Diimine Complexes Connick, William B.; Miskowski, Vincent M.; Houlding, Virginia H. Inorganic Chemistry, Vol. 39, Issue 12 https://doi.org/10.1021/ic991369w	journal	May 2000
Binuclear platinum(III) complexes. Preparation, structure, and d.sigma. .fwdarw. d.sigma.* spectrum of [Bu4N]2[Pt2(P2O5H2)4(CH3CN)2] Che, Chi Ming.; Mak, Thomas C. W.; Miskowski, Vincent M. Journal of the American Chemical Society, Vol. 108, Issue 24 https://doi.org/10.1021/ja00284a062	journal	November 1986
Metal-metal interactions in binuclear platinum(II) diphosphite complexes. Resonance Raman spectra of the 1A1g(d.sigma.)2 and 3A2u(d.sigma.p.sigma.) electronic states of tetrakis(diphosphonato)diplatinate(4-) ion (Pt2(P2O5H2)44-) Che, Chi Ming; Butler, Leslie G.; Gray, Harry B. Journal of the American Chemical Society, Vol. 105, Issue 16 https://doi.org/10.1021/ja00354a059	journal	August 1983
Synthesis and Characterization of Pt(CN- p -(C ₂ H ₅ )C ₆ H ₄ ) ₂ (CN) ₂ , a Crystalline Vapoluminescent Compound That Detects Vapor-Phase Aromatic Hydrocarbons Buss, Carrie E.; Mann, Kent R. Journal of the American Chemical Society, Vol. 124, Issue 6 https://doi.org/10.1021/ja011986v	journal	January 2002
Structural Investigations of Vapochromic Behavior. X-ray Single-Crystal and Powder Diffraction Studies of [Pt(CN- iso -C ₃ H ₇ ) ₄ ][M(CN) ₄ ] for M = Pt or Pd Buss, Carrie E.; Anderson, Carolyn E.; Pomije, Marie K. Journal of the American Chemical Society, Vol. 120, Issue 31 https://doi.org/10.1021/ja981218c	journal	August 1998
A Comparison of Isomers: trans - and cis -Dicyanobis( para -ethylisocyanobenzene)Platinum Dylla, Anthony G.; Janzen, Daron E.; Pomije, Marie K. Organometallics, Vol. 26, Issue 25 https://doi.org/10.1021/om7008167	journal	November 2007
Synthesis and Luminescence of Cyclometalated Compounds with Nitrile and Isocyanide Ligands Díez, Álvaro; Forniés, Juan; Fuertes, Sara Organometallics, Vol. 28, Issue 6 https://doi.org/10.1021/om800845c	journal	February 2009
Kinetic Parameters from Thermogravimetric Data Coats, A. W.; Redfern, J. P. Nature, Vol. 201, Issue 4914 https://doi.org/10.1038/201068a0	journal	January 1964
Principal component analysis for automatic extraction of solid-state kinetics from combined in situ experiments Guccione, Pietro; Palin, Luca; Belviso, Benny Danilo Physical Chemistry Chemical Physics, Vol. 20, Issue 29 https://doi.org/10.1039/C8CP02481B	journal	January 2018
Extended structures containing Pt(ii)–Tl(i) bonds. Effect of these interactions on the luminescence of cyclometalated Pt(ii) compounds Forniés, Juan; Fuertes, Sara; Martín, Antonio Dalton Transactions, Issue 12 https://doi.org/10.1039/b819323a	journal	January 2009
Two-dimensional detector software: From real detector to idealised image or two-theta scan Hammersley, A. P.; Svensson, S. O.; Hanfland, M. High Pressure Research, Vol. 14, Issue 4-6, p. 235-248 https://doi.org/10.1080/08957959608201408	journal	January 1996
Vapochromism and Crystal Structures of Luminescent Dicyano(2,2′-Bipyridine)Platinum(II) Kishi, Shinobu; Kato, Masako Molecular Crystals and Liquid Crystals, Vol. 379, Issue 1 https://doi.org/10.1080/713738608	journal	January 2002
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Mercury : visualization and analysis of crystal structures Macrae, Clare F.; Edgington, Paul R.; McCabe, Patrick Journal of Applied Crystallography, Vol. 39, Issue 3 https://doi.org/10.1107/S002188980600731X	journal	May 2006
Direct methods and simulated annealing: a hybrid approach for powder diffraction data Altomare, Angela; Caliandro, Rocco; Cuocci, Corrado Journal of Applied Crystallography, Vol. 41, Issue 1 https://doi.org/10.1107/S0021889807054192	journal	January 2008
Pair distribution function analysis of molecular compounds: significance and modeling approach discussed using the example of p -terphenyl Rademacher, Nadine; Daemen, Luke L.; Chronister, Eric L. Journal of Applied Crystallography, Vol. 45, Issue 3 https://doi.org/10.1107/S0021889812016159	journal	May 2012
WinGX and ORTEP for Windows : an update Farrugia, Louis J. Journal of Applied Crystallography, Vol. 45, Issue 4 https://doi.org/10.1107/S0021889812029111	journal	July 2012
PDFgetX3 : a rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions Juhás, P.; Davis, T.; Farrow, C. L. Journal of Applied Crystallography, Vol. 46, Issue 2 https://doi.org/10.1107/S0021889813005190	journal	March 2013
EXPO2013 : a kit of tools for phasing crystal structures from powder data Altomare, Angela; Cuocci, Corrado; Giacovazzo, Carmelo Journal of Applied Crystallography, Vol. 46, Issue 4 https://doi.org/10.1107/S0021889813013113	journal	July 2013
A profile refinement method for nuclear and magnetic structures Rietveld, H. M. Journal of Applied Crystallography, Vol. 2, Issue 2, p. 65-71 https://doi.org/10.1107/S0021889869006558	journal	June 1969
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT Ravel, B.; Newville, M. Journal of Synchrotron Radiation, Vol. 12, Issue 4 https://doi.org/10.1107/S0909049505012719	journal	June 2005
RootProf : software for multivariate analysis of unidimensional profiles Caliandro, Rocco; Belviso, Danilo Benny Journal of Applied Crystallography, Vol. 47, Issue 3 https://doi.org/10.1107/S1600576714005895	journal	May 2014
Crystal structure determination and refinement via SIR2014 Burla, Maria Cristina; Caliandro, Rocco; Carrozzini, Benedetta Journal of Applied Crystallography, Vol. 48, Issue 1 https://doi.org/10.1107/S1600576715001132	journal	January 2015
QUALX2.0 : a qualitative phase analysis software using the freely available database POW_COD Altomare, Angela; Corriero, Nicola; Cuocci, Corrado Journal of Applied Crystallography, Vol. 48, Issue 2 https://doi.org/10.1107/S1600576715002319	journal	February 2015
Applications of principal component analysis to pair distribution function data Chapman, Karena W.; Lapidus, Saul H.; Chupas, Peter J. Journal of Applied Crystallography, Vol. 48, Issue 6 https://doi.org/10.1107/S1600576715016532	journal	October 2015
Crystal structure refinement with SHELXL Sheldrick, George M. Acta Crystallographica Section C Structural Chemistry, Vol. 71, Issue 1, p. 3-8 https://doi.org/10.1107/S2053229614024218	journal	January 2015
Complex modeling: a strategy and software program for combining multiple information sources to solve ill posed structure and nanostructure inverse problems Juhás, Pavol; Farrow, Christopher L.; Yang, Xiaohao Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 6, p. 562-568 https://doi.org/10.1107/S2053273315014473	journal	September 2015
Kinetic Studies of the Non-Isothermal Decomposition of Unirradiated and Γ-Irradiated Gallium Acetylacetonate Al-Khamis, Kh. M.; Al-Othman, Z. A.; Mahfouz, R. M. Progress in Reaction Kinetics and Mechanism, Vol. 35, Issue 2 https://doi.org/10.3184/146867810X12686717520239	journal	May 2010

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