The crystal structure of copper glutamate dihydrate.
10 Oct 1966-Acta Crystallographica (International Union of Crystallography)-Vol. 21, Iss: 4, pp 594-600
About: This article is published in Acta Crystallographica.The article was published on 1966-10-10. It has received 65 citations till now. The article focuses on the topics: Copper.
Citations
More filters
TL;DR: In this paper, the stability of a series of binary and ternary 2,2′-bipyridine(bipy) complexes of Cu2+ with amino acids N-substituted by an arene sulphonic group has been analyzed in 0.1 mol dm-3 NaClO4 or NaNO3 at 25 °C.
Abstract: The stability of a series of binary and ternary 2,2′-bipyridine(bipy) complexes of Cu2+ with amino acids N-substituted by an arene sulphonic group has been analysed in 0.1 mol dm–3 NaClO4 or NaNO3 at 25 °C. The stability constants determined by d.c. polarography are sensitive to the nature of the amino acid and of the aromatic moiety of the protecting group. The known lowering effect of bipy on the pK for metal-promoted sulphonamide nitrogen deprotonation in the ternary complexes is found to be quantitatively independent of the above structural features. The X-ray structure of the ternary species [Cu(bipy)(Bs-GlyNO)(H2O)][Bs-GlyNO =N-benzenesulphonylglycinate(2–)] is also presented. The crystals are monoclinic, space group P21/c, with a= 8.494(5), = 19.950(4), c= 11.295(7)A, β= 110.79(4)°, Z= 4, and R= 0.036. The structure consists of [Cu(bipy)(Bs-GlyNO)(H2O)] units in which the Cu atom exhibits a tetrahedrally distorted square-pyramidal N3O2 co-ordination.
9 citations
TL;DR: X-ray crystal structure analyses have been performed on the beta-dipeptide (anthranoyl)anthranilic acid and its lithium, sodium and thallium salts to give a first set of data for this representative model ligand.
9 citations
TL;DR: In this article, the experimental results were discussed quantitatively with LFT (ligand field theory) and the radial wave function of non-free copper (II) trihydrate.
Abstract: Electronic absorption spectrum and photocoustic absorption spectrum of aqua(L-glutamato) (1, 10-phenanthroline) copper (II) trihydrate have been measured. The experimental results are discussed quantitatively with LFT (ligand field theory) and the radial wave function of nonfree copper (II). The features of crystal structure of the title compound are also studied with our theory and the spectra above.
9 citations
TL;DR: In this article, a straightforward means to include explicit hydrogen bonds within the Universal Force Field (UFF) is presented, which is most suitable for systems with under-coordinated atoms, such as many metal-organic frameworks, but also shows excellent performance for other systems involving a hydrogen-bonded framework.
Abstract: A straightforward means to include explicit hydrogen bonds within the Universal Force Field is presented. Instead of treating hydrogen bonds as non-bonded interaction subjected to electrostatic and Lennard-Jones potentials, we introduce an explicit bond with negligible bond order, thus maintaining the structural integrity of the H-bonded complexes and avoiding the necessity to assign arbitrary charges to the system. The explicit hydrogen bond changes the coordination number of the acceptor site and the approach is thus most suitable for systems with under-coordinated atoms, such as many metal-organic frameworks, however, it also shows excellent performance for other systems involving a hydrogen-bonded framework. In particular, it is an excellent means for creating starting structures for molecular dynamics and for investigations employing more sophisticated methods.
The approach is validated for the hydrogen bonded complexes in the S22 dataset and then employed for a set of metal-organic frameworks from the Computation-Ready Experimental (CoRE) database and several hydrogen bonded crystals including water ice and clathrates. We show that direct inclusion of hydrogen bonds reduces the maximum error in predicted cell parameters from 66% to only 14% and the mean unsigned error is similarly reduced from 14% to only 4%. We posit that with the inclusion of hydrogen bonding, the solvent-mediated breathing of frameworks such as MIL-53 is now accessible to rapid UFF calculations, which will further the aim of rapid computational scanning of metal-organic frameworks while providing better starting points for electronic structure calculations.
9 citations
8 citations
References
More filters