scispace - formally typeset
Search or ask a question
Journal ArticleDOI

ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI)

01 Oct 1997-Journal of Applied Crystallography (International Union of Crystallography)-Vol. 30, Iss: 5, pp 565-565
TL;DR: L Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.
Abstract: Computer Program Abstracts The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and significant updates to existing ones. Following normal submission, a Computer Program Abstract will be reviewed by one or two members of the IUCr Commission on Crystallographic Computing. It should not exceed 500 words in length and should follow the standard format given on page 189 of the June 1985 issue of the Journal [J. Appl. CrysL (1985). 18, 189190] and on the World Wide Web at http://www.iucr. ac. uk/journals/jac/software/. Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known. J. App/. CrysL (1997). 30, 565 ORTEP-3 for Windows a version of ORTEP-III with a Graphical User Interface (GUI)
Citations
More filters
Journal ArticleDOI
TL;DR: Ligand exchange studies and density functional theory (DFT) calculations indicate that metal complexes of the regular 2-(1-R-1H-1,2,3-triazol-4-yl)pyridine (R = phenyl, benzyl) ligands are more stable than those formed with the inverse 2-pyridyl-1-2-3-Triazole "click" chelators.
Abstract: Two inverse 2-pyridyl-1,2,3-triazole “click” ligands, 2-(4-phenyl-1H-1,2,3-triazol-1-yl)pyridine and 2-(4-benzyl-1H-1,2,3-triazol-1-yl)pyridine, and their palladium(II), platinum(II), rhenium(I), and ruthenium(II) complexes have been synthesized in good to excellent yields. The properties of these inverse “click” complexes have been compared to the isomeric regular compounds using a variety of techniques. X-ray crystallographic analysis shows that the regular and inverse complexes are structurally very similar. However, the chemical and physical properties of the isomers are quite different. Ligand exchange studies and density functional theory (DFT) calculations indicate that metal complexes of the regular 2-(1-R-1H-1,2,3-triazol-4-yl)pyridine (R = phenyl, benzyl) ligands are more stable than those formed with the inverse 2-(4-R-1H-1,2,3-triazol-1-yl)pyridine (R = phenyl, benzyl) “click” chelators. Additionally, the bis-2,2′-bipyridine (bpy) ruthenium(II) complexes of the “click” chelators have been show...

84 citations

Journal ArticleDOI
TL;DR: The β-lapachone-based 1,2,3-triazoles showed the best cytoxicity profile and emerge as promising anticancer prototypes and the reactive oxygen species (ROS) mechanism of anticancer action for some compounds was obtained.

84 citations

Journal ArticleDOI
TL;DR: In this paper, a range of monomeric tetra-coordinate copper and zinc complexes based on N,O-bidentate salicylaldimine Schiff base ligands has been synthesized and characterized using various spectroscopic techniques.
Abstract: A range of monomeric tetra-coordinate copper (II) and zinc (II) complexes based on N,O-bidentate salicylaldimine Schiff base ligands has been synthesized and characterized using various spectroscopic techniques. These complexes were then evaluated as initiators in ring-opening polymerization of lactides at both 70 degrees C and 110 degrees C. The effect of structural changes in the complexes on the ability of these compounds to initiate lactide polymerization as well as the impact on the chemical and physical characteristics of the polymers obtained indicate that the coordination geometry of the metal complex, M-O bond length and substituents on the Schiff base ligand all play a role in the catalyst activity. Electronic factors were dominant in the case of the copper complexes while steric factors prevailed in the case of Zn initiators. Both the Zn and Cu complexes exhibit characteristics of living ring opening polymerization. Copyright (C) 2010 John Wiley & Sons, Ltd. (Less)

84 citations

Journal ArticleDOI
TL;DR: The study of the biological activity of the compounds synthesized against a panel of different normal and cancer cell lines and bacteria showed that the adducts of the type [ Cu(dienXXY(2))(2a-5mt)] exhibit increased activity both in cancer cells and in bacteria, compared to the starting material of type [Cu(diensXXY (2))].

83 citations

Journal ArticleDOI
TL;DR: Density functional theory calculations and continuous-shape measurement studies have been performed on the trinuclear unit to provide a qualitative theoretical interpretation of the antiferromagnetic behavior shown by the complexes.
Abstract: Two new CuII linear trinuclear Schiff base complexes, [Cu3(L)2(CH3COO)2] (1) and [Cu3(L)2(CF3COO)2] (2), have been prepared using a symmetrical Schiff base ligand H2L [where H2L = N,N′-bis(2-hydroxyacetophenone)propylenediimine]. Both of the complexes have been characterized by elemental analyses, Fourier transform IR, UV/vis, and electron paramagnetic resonance spectroscopy. Single-crystal X-ray structures show that the adjacent CuII ions are linked by double phenoxo bridges and a μ2−η1:η1 carboxylato bridge. In each complex, the central copper atom is located in an inversion center with distorted octahedral coordination geometry, while the terminal copper atoms have square-pyramidal geometry. Cryomagnetic susceptibility measurements over a wide range of temperature exhibit a distinct antiferromagnetic interaction of J = −36.5 and −72.3 cm−1 for 1 and 2, respectively. Density functional theory calculations (B3LYP functional) and continuous-shape measurement (CShM) studies have been performed on the trinu...

83 citations