Dinuclear and polymeric Hg(II) complexes with 1-(2-furoyl)thiourea derivatives: Their crystal structure and related properties

O. Estévez-Hernández, J. Duque, J. Rodríguez-Hernández, E. Reguera

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Abstract

© 2015 Elsevier Ltd Dimeric and polymeric complexes bis{[(1-(2-furoyl)-3-bencyl-3-phenylthiourea-κS)chloromercury(II)]-μ-chloro} (HgCl2-FBFT) and catena-poly{[(1-(2-furoyl)-3-bencylthiourea-κS)chloromercury(II)]-μ-chloro} (HgCl2-FBT) were prepared by reaction of HgCl2 with 1-(2-furoyl)-3-bencyl-3-phenylthiourea (FBFT) and 1-(2-furoyl)-3-bencylthiourea (FBT) in ethanol. Their crystal structures were solved and refined from X-ray powder diffraction data using direct space global optimization strategy (simulated annealing) followed by the Rietveld refinement. Both solids exhibit 1:1 metal:ligand stoichiometry and a distorted tetrahedral geometry for the coordination mercury centers. The mercury(II) complexes were characterized by elemental analysis, Raman, NMR and TG-DTG data. Complex HgCl2-FBFT crystallizes in the triclinic system, space group P1¯, while HgCl2-FBT crystallizes in the orthorhombic system, space group Pcnn. In the dimeric complex HgCl2-FBFT each Hg(II) atom is found coordinated to S atom of ligand, and to a terminal and two bridging chlorine atoms. Neighboring dimers remain together in the solid through dipolar and quadrupolar interactions. The complex HgCl2-FBT is a polymer of mercury(II) bridged to two chlorine ions and also coordinated by terminal chlorine ion and a molecule of ligand through the S atom. This compound exhibits intramolecular and intermolecular hydrogen bonds; these last ones are responsible for packing of the polymeric chains in a 3D framework. The photoluminescence properties indicate that both complexes are fluorescent materials with maximum emission at 425 nm.
Original languageAmerican English
Pages (from-to)148-156
Number of pages132
JournalPolyhedron
DOIs
StatePublished - 5 Sep 2015

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Thiourea
Mercuric Chloride
Thioureas
thioureas
Crystal structure
Chlorine
Derivatives
chlorine
Atoms
crystal structure
Ligands
ligands
atoms
Phenylthiourea
Mercury
Rietveld refinement
Ions
simulated annealing
Global optimization
Simulated annealing

Cite this

@article{316e1ded2f9348ac9276036096836707,
title = "Dinuclear and polymeric Hg(II) complexes with 1-(2-furoyl)thiourea derivatives: Their crystal structure and related properties",
abstract = "{\circledC} 2015 Elsevier Ltd Dimeric and polymeric complexes bis{[(1-(2-furoyl)-3-bencyl-3-phenylthiourea-κS)chloromercury(II)]-μ-chloro} (HgCl2-FBFT) and catena-poly{[(1-(2-furoyl)-3-bencylthiourea-κS)chloromercury(II)]-μ-chloro} (HgCl2-FBT) were prepared by reaction of HgCl2 with 1-(2-furoyl)-3-bencyl-3-phenylthiourea (FBFT) and 1-(2-furoyl)-3-bencylthiourea (FBT) in ethanol. Their crystal structures were solved and refined from X-ray powder diffraction data using direct space global optimization strategy (simulated annealing) followed by the Rietveld refinement. Both solids exhibit 1:1 metal:ligand stoichiometry and a distorted tetrahedral geometry for the coordination mercury centers. The mercury(II) complexes were characterized by elemental analysis, Raman, NMR and TG-DTG data. Complex HgCl2-FBFT crystallizes in the triclinic system, space group P1¯, while HgCl2-FBT crystallizes in the orthorhombic system, space group Pcnn. In the dimeric complex HgCl2-FBFT each Hg(II) atom is found coordinated to S atom of ligand, and to a terminal and two bridging chlorine atoms. Neighboring dimers remain together in the solid through dipolar and quadrupolar interactions. The complex HgCl2-FBT is a polymer of mercury(II) bridged to two chlorine ions and also coordinated by terminal chlorine ion and a molecule of ligand through the S atom. This compound exhibits intramolecular and intermolecular hydrogen bonds; these last ones are responsible for packing of the polymeric chains in a 3D framework. The photoluminescence properties indicate that both complexes are fluorescent materials with maximum emission at 425 nm.",
author = "O. Est{\'e}vez-Hern{\'a}ndez and J. Duque and J. Rodr{\'i}guez-Hern{\'a}ndez and E. Reguera",
year = "2015",
month = "9",
day = "5",
doi = "10.1016/j.poly.2015.05.028",
language = "American English",
pages = "148--156",
journal = "Polyhedron",
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publisher = "Elsevier Ltd",

}

Dinuclear and polymeric Hg(II) complexes with 1-(2-furoyl)thiourea derivatives: Their crystal structure and related properties. / Estévez-Hernández, O.; Duque, J.; Rodríguez-Hernández, J.; Reguera, E.

In: Polyhedron, 05.09.2015, p. 148-156.

Research output: Contribution to journalArticleResearchpeer-review

TY - JOUR

T1 - Dinuclear and polymeric Hg(II) complexes with 1-(2-furoyl)thiourea derivatives: Their crystal structure and related properties

AU - Estévez-Hernández, O.

AU - Duque, J.

AU - Rodríguez-Hernández, J.

AU - Reguera, E.

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Y1 - 2015/9/5

N2 - © 2015 Elsevier Ltd Dimeric and polymeric complexes bis{[(1-(2-furoyl)-3-bencyl-3-phenylthiourea-κS)chloromercury(II)]-μ-chloro} (HgCl2-FBFT) and catena-poly{[(1-(2-furoyl)-3-bencylthiourea-κS)chloromercury(II)]-μ-chloro} (HgCl2-FBT) were prepared by reaction of HgCl2 with 1-(2-furoyl)-3-bencyl-3-phenylthiourea (FBFT) and 1-(2-furoyl)-3-bencylthiourea (FBT) in ethanol. Their crystal structures were solved and refined from X-ray powder diffraction data using direct space global optimization strategy (simulated annealing) followed by the Rietveld refinement. Both solids exhibit 1:1 metal:ligand stoichiometry and a distorted tetrahedral geometry for the coordination mercury centers. The mercury(II) complexes were characterized by elemental analysis, Raman, NMR and TG-DTG data. Complex HgCl2-FBFT crystallizes in the triclinic system, space group P1¯, while HgCl2-FBT crystallizes in the orthorhombic system, space group Pcnn. In the dimeric complex HgCl2-FBFT each Hg(II) atom is found coordinated to S atom of ligand, and to a terminal and two bridging chlorine atoms. Neighboring dimers remain together in the solid through dipolar and quadrupolar interactions. The complex HgCl2-FBT is a polymer of mercury(II) bridged to two chlorine ions and also coordinated by terminal chlorine ion and a molecule of ligand through the S atom. This compound exhibits intramolecular and intermolecular hydrogen bonds; these last ones are responsible for packing of the polymeric chains in a 3D framework. The photoluminescence properties indicate that both complexes are fluorescent materials with maximum emission at 425 nm.

AB - © 2015 Elsevier Ltd Dimeric and polymeric complexes bis{[(1-(2-furoyl)-3-bencyl-3-phenylthiourea-κS)chloromercury(II)]-μ-chloro} (HgCl2-FBFT) and catena-poly{[(1-(2-furoyl)-3-bencylthiourea-κS)chloromercury(II)]-μ-chloro} (HgCl2-FBT) were prepared by reaction of HgCl2 with 1-(2-furoyl)-3-bencyl-3-phenylthiourea (FBFT) and 1-(2-furoyl)-3-bencylthiourea (FBT) in ethanol. Their crystal structures were solved and refined from X-ray powder diffraction data using direct space global optimization strategy (simulated annealing) followed by the Rietveld refinement. Both solids exhibit 1:1 metal:ligand stoichiometry and a distorted tetrahedral geometry for the coordination mercury centers. The mercury(II) complexes were characterized by elemental analysis, Raman, NMR and TG-DTG data. Complex HgCl2-FBFT crystallizes in the triclinic system, space group P1¯, while HgCl2-FBT crystallizes in the orthorhombic system, space group Pcnn. In the dimeric complex HgCl2-FBFT each Hg(II) atom is found coordinated to S atom of ligand, and to a terminal and two bridging chlorine atoms. Neighboring dimers remain together in the solid through dipolar and quadrupolar interactions. The complex HgCl2-FBT is a polymer of mercury(II) bridged to two chlorine ions and also coordinated by terminal chlorine ion and a molecule of ligand through the S atom. This compound exhibits intramolecular and intermolecular hydrogen bonds; these last ones are responsible for packing of the polymeric chains in a 3D framework. The photoluminescence properties indicate that both complexes are fluorescent materials with maximum emission at 425 nm.

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