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)
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TL;DR: In this paper, the in vitro anticancer activities of the dinuclear dichloro complexes on human ovarian cancer cell lines A2780 (cisplatin-resistant), as well as their interactions with plasmid DNA and the model protein ubiquitin, have been investigated.
117 citations
TL;DR: Two new free cyclic (alkyl)(amino)carbenes (c and e) have been synthesized and structurally characterized by single X-ray diffraction studies.
117 citations
TL;DR: Ytterbium complexes proved to be both the most active and the most enantioselective, and the use of the complex, bearing isopropyl radicals on the nitrogen atoms, allowed the formation of the corresponding spiropyrrolidine in high yield with up to 70 % ee.
Abstract: A new family of lanthanide ionic complexes derived from chiral, substituted (R)-binaphthylamine ligands, [Li(thf)4][Ln{(R)-C20H12(NR)2}2] (Ln=Yb, Sm, Nd, or Lu), has been synthesized and characterized by X-ray crystal structure analyses. All complexes have been tested as new catalysts for the hydroamination/cyclization of 1-(aminomethyl)-1-allylcyclohexane. Ytterbium complexes proved to be both the most active and the most enantioselective, and the use of the complex [Li(thf)4][Yb{(R)-C20H12(NC3H7)2}2], bearing isopropyl radicals on the nitrogen atoms, allowed the formation of the corresponding spiropyrrolidine in high yield with up to 70 % ee.
117 citations
TL;DR: In this paper, 3-Benzoyl-5-chlorouracil (3B5CU) was analyzed at DFT/6-311+ + G(d,p) level and reported for the first time as a potential candidate for nonlinear optical (NLO) applications.
Abstract: 3-Benzoyl-5-chlorouracil (3B5CU), a biologically active synthetic molecule, has been analysed at DFT/6-311+ + G(d,p) level and reported for the first time as a potential candidate for nonlinear optical (NLO) applications. The optimised skeleton of 3B5CU molecule is non-planar. The frontier orbital energy gap, dipole moment, polarisability and first static hyperpolarisability have been calculated. The first static hyperpolarisability is found to be almost 15 times higher than that of urea. The high value of first static hyperpolarisability (2.930 × 10− 30 e.s.u.) due to the intra-molecular charge transfer in 3B5CU has been discussed using first principles. A complete vibrational analysis of the molecule has been performed by combining the experimental Raman, FT-IR spectral data and the quantum chemical calculations. In general, a good agreement of calculated modes with the experimental ones has been obtained. The strong vibrational modes contributing towards NLO activity, involving the whole charge transfe...
116 citations
TL;DR: A new redox-active, tris(amido) ligand platform, bis(2-isopropylamino-4-methoxyphenylamine [NNN(cat)](3-), has been prepared and used in the preparation of tantalum(V) complexes.
Abstract: A new redox-active, tris(amido) ligand platform, bis(2-isopropylamino-4-methoxyphenylamine [NNN(cat)](3-), has been prepared and used in the preparation of tantalum(V) complexes. The ligand was prepared in its protonated form by a three-step procedure from commercially available 4-methoxy-2-nitroaniline and 1-iodo-4-methoxy-2-nitrobenzene. Direct reaction of [NNN(cat)]H(3) with TaCl(2)Me(3) afforded five-coordinate [NNN(cat)]TaCl(2) (1), which accepted the strong sigma-donor ligand (t)BuNC to form the six-coordinate adduct [NNN(cat)]TaCl(2)(CN(t)Bu) (2). Complex 1 is formally a d(0), Ta(V) complex; however, one- and two-electron reactivity is enabled at the metal center by the redox-activity of the ligand platform. Complex 1 was oxidized by one electron to afford the radical species [NNN(sq*)]TaCl(3) (3), which was characterized by solution EPR spectroscopy. Cyclic voltammetry studies of complex 3 showed clean one-electron oxidation and reduction processes at 0.148 and -0.324 V vs [Cp(2)Fe](+/0), indicating the accessibility of three oxidation states, [NNN(cat)](3-), [NNN(sq*)](2-), and [NNN(q)](-), for the metallated ligand. Complex 1 also can undergo two-electron reactions, as evidenced by the reaction with nitrene transfer reagents to form tantalum imido species. Thus 1 reacted with organic azides, RN(3) (R = Ph, p-C(6)H(4)Me, p-C(6)H(4)(t)Bu), to form [NNN(q)]TaCl(2)(NR) (4). Similarly, the tantalum diphenylmethylidenehydrazido complex, [NNN(q)]TaCl(2)(NNCPh(2)) (5), was formed by reaction of 1 with the diazoalkane, N(2)CPh(2).
116 citations