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.
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TL;DR: Bis (ortho-aminobenzoato)copper (II), Cu(H2NC6H4COO)2, was determined using three-dimensional X-ray diffraction data gathered on multiple-film, equi-inclination, integrated Weissenberg photographs taken about two crystal axes as mentioned in this paper.
13 citations
TL;DR: 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.
Abstract: A straightforward means to include explicit hydrogen bonds within the Universal Force Field (UFF) is presented. Instead of treating hydrogen bonds as non-bonded interaction subjected to electrostatic and Lennard-Jones potentials, we introduce an explicit bond with a 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 an 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 database and several hydrogen bonded crystals including water ice and clathrates. We show that the 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.
12 citations
TL;DR: A new photochemical mechanism has been developed to restore the fluorescence of an interesting complex of copper ion–pyrene–cyclodextrins upon interaction with glutamate.
10 citations
TL;DR: In this article, the pattern types of the ESR spectra of these Cu(II) complexes with amino acids were classified into four types, and by the pattern type, the cis- or trans-isomer was estimated.
Abstract: Copper(II) complexes with some natural amino acids were prepared, and their powder ESR spectra were measured. The pattern types of the ESR spectra of these Cu(II) complexes with amino acids were classified into four types, and by the pattern type, the cis- or trans-isomer was estimated.
10 citations
TL;DR: In this paper, the trans-trans isomer of the binuclear copper(II) complex 1 should be the most stable, although the occurrence of other isomers, even if in minor quantities, should not be disregarded.
10 citations
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