Co-operation of π⋯π, Cu(II)⋯π, carbonyl⋯π and hydrogen-bonding forces leading to the formation of water cluster mimics observed in the reassessed crystal structure of [Cu(mal)(phen)(H2O)]2·3H2O (H2mal = malonic acid, phen = 1,10-phenanthroline)

Somnath Ray Choudhury, Hon Man Lee, Tsun Hung Hsiao, Enrique Colacio, Atish Dipankar Jana, Subrata Mukhopadhyay

Research output: Contribution to journalArticle

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Abstract

A copper(II) malonate complex with formula [Cu(mal)(phen)(H2O)]2·3H2O (1) [H2mal = malonic acid, phen = 1,10-phenanthroline] has been synthesized and its crystal structure has been re-determined with an improved R value (the compound 1 was originally synthesized and crystallographically characterized by Kwik et al. with R = 0.047, see: J. Chem. Soc. Dalton Trans. (1986) 2529) with the water hydrogen atom positions located. This has led to the revelation that the water molecules organize around the carboxylate group of the malonate ligand forming tetramer, hexamer and octameric water cluster mimics. These cooperative hydrogen-bonding forces and various π-forces (π⋯π, Cu(II)⋯π, carbonyl⋯π) involving 1,10-phenanthroline aromatic rings determine the overall packing of the molecular units in the unit cell. There exists two identical monomers in the asymmetric unit with Z// = 2. TG measurements reveal the loss of water molecules that are all released at 120 °C. The water sorption/desorption process is reversible as supported by FTIR spectroscopic and XRPD studies.

Original languageEnglish
Pages (from-to)131-139
Number of pages9
JournalJournal of Molecular Structure
Volume967
Issue number1-3
DOIs
Publication statusPublished - 2010 Apr 1

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Hydrogen bonds
Crystal structure
Water
Molecules
Sorption
Copper
Hydrogen
Desorption
Monomers
malonic acid
1,10-phenanthroline
Ligands
Atoms

All Science Journal Classification (ASJC) codes

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

Cite this

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title = "Co-operation of π⋯π, Cu(II)⋯π, carbonyl⋯π and hydrogen-bonding forces leading to the formation of water cluster mimics observed in the reassessed crystal structure of [Cu(mal)(phen)(H2O)]2·3H2O (H2mal = malonic acid, phen = 1,10-phenanthroline)",
abstract = "A copper(II) malonate complex with formula [Cu(mal)(phen)(H2O)]2·3H2O (1) [H2mal = malonic acid, phen = 1,10-phenanthroline] has been synthesized and its crystal structure has been re-determined with an improved R value (the compound 1 was originally synthesized and crystallographically characterized by Kwik et al. with R = 0.047, see: J. Chem. Soc. Dalton Trans. (1986) 2529) with the water hydrogen atom positions located. This has led to the revelation that the water molecules organize around the carboxylate group of the malonate ligand forming tetramer, hexamer and octameric water cluster mimics. These cooperative hydrogen-bonding forces and various π-forces (π⋯π, Cu(II)⋯π, carbonyl⋯π) involving 1,10-phenanthroline aromatic rings determine the overall packing of the molecular units in the unit cell. There exists two identical monomers in the asymmetric unit with Z// = 2. TG measurements reveal the loss of water molecules that are all released at 120 °C. The water sorption/desorption process is reversible as supported by FTIR spectroscopic and XRPD studies.",
author = "Choudhury, {Somnath Ray} and Lee, {Hon Man} and Hsiao, {Tsun Hung} and Enrique Colacio and Jana, {Atish Dipankar} and Subrata Mukhopadhyay",
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Co-operation of π⋯π, Cu(II)⋯π, carbonyl⋯π and hydrogen-bonding forces leading to the formation of water cluster mimics observed in the reassessed crystal structure of [Cu(mal)(phen)(H2O)]2·3H2O (H2mal = malonic acid, phen = 1,10-phenanthroline). / Choudhury, Somnath Ray; Lee, Hon Man; Hsiao, Tsun Hung; Colacio, Enrique; Jana, Atish Dipankar; Mukhopadhyay, Subrata.

In: Journal of Molecular Structure, Vol. 967, No. 1-3, 01.04.2010, p. 131-139.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Co-operation of π⋯π, Cu(II)⋯π, carbonyl⋯π and hydrogen-bonding forces leading to the formation of water cluster mimics observed in the reassessed crystal structure of [Cu(mal)(phen)(H2O)]2·3H2O (H2mal = malonic acid, phen = 1,10-phenanthroline)

AU - Choudhury, Somnath Ray

AU - Lee, Hon Man

AU - Hsiao, Tsun Hung

AU - Colacio, Enrique

AU - Jana, Atish Dipankar

AU - Mukhopadhyay, Subrata

PY - 2010/4/1

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N2 - A copper(II) malonate complex with formula [Cu(mal)(phen)(H2O)]2·3H2O (1) [H2mal = malonic acid, phen = 1,10-phenanthroline] has been synthesized and its crystal structure has been re-determined with an improved R value (the compound 1 was originally synthesized and crystallographically characterized by Kwik et al. with R = 0.047, see: J. Chem. Soc. Dalton Trans. (1986) 2529) with the water hydrogen atom positions located. This has led to the revelation that the water molecules organize around the carboxylate group of the malonate ligand forming tetramer, hexamer and octameric water cluster mimics. These cooperative hydrogen-bonding forces and various π-forces (π⋯π, Cu(II)⋯π, carbonyl⋯π) involving 1,10-phenanthroline aromatic rings determine the overall packing of the molecular units in the unit cell. There exists two identical monomers in the asymmetric unit with Z// = 2. TG measurements reveal the loss of water molecules that are all released at 120 °C. The water sorption/desorption process is reversible as supported by FTIR spectroscopic and XRPD studies.

AB - A copper(II) malonate complex with formula [Cu(mal)(phen)(H2O)]2·3H2O (1) [H2mal = malonic acid, phen = 1,10-phenanthroline] has been synthesized and its crystal structure has been re-determined with an improved R value (the compound 1 was originally synthesized and crystallographically characterized by Kwik et al. with R = 0.047, see: J. Chem. Soc. Dalton Trans. (1986) 2529) with the water hydrogen atom positions located. This has led to the revelation that the water molecules organize around the carboxylate group of the malonate ligand forming tetramer, hexamer and octameric water cluster mimics. These cooperative hydrogen-bonding forces and various π-forces (π⋯π, Cu(II)⋯π, carbonyl⋯π) involving 1,10-phenanthroline aromatic rings determine the overall packing of the molecular units in the unit cell. There exists two identical monomers in the asymmetric unit with Z// = 2. TG measurements reveal the loss of water molecules that are all released at 120 °C. The water sorption/desorption process is reversible as supported by FTIR spectroscopic and XRPD studies.

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