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1.
Aleksandra Bocian Adam Gorczyski Dawid Marcinkowski Grzegorz Dutkiewicz Violetta Patroniak Maciej Kubicki 《Acta Crystallographica. Section C, Structural Chemistry》2020,76(4):367-374
The intermolecular interactions in the structures of a series of Schiff base ligands have been thoroughly studied. These ligands can be obtained in different forms, namely, as the free base 2‐[(2E)‐2‐(1H‐imidazol‐4‐ylmethylidene)‐1‐methylhydrazinyl]pyridine, C10H11N5, 1 , the hydrates 2‐[(2E)‐2‐(1H‐imidazol‐2‐ylmethylidene)‐1‐methylhydrazinyl]‐1H‐benzimidazole monohydrate, C12H12N6·H2O, 2 , and 2‐{(2E)‐1‐methyl‐2‐[(1‐methyl‐1H‐imidazol‐2‐yl)methylidene]hydrazinyl}‐1H‐benzimidazole 1.25‐hydrate, C13H14N6·1.25H2O, 3 , the monocationic hydrate 5‐{(1E)‐[2‐(1H‐1,3‐benzodiazol‐2‐yl)‐2‐methylhydrazinylidene]methyl}‐1H‐imidazol‐3‐ium trifluoromethanesulfonate monohydrate, C12H13N6+·CF3O3S?·H2O, 5 , and the dicationic 2‐{(2E)‐1‐methyl‐2‐[(1H‐imidazol‐3‐ium‐2‐yl)methylidene]hydrazinyl}pyridinium bis(trifluoromethanesulfonate), C10H13N52+·2CF3O3S?, 6 . The connection between the forms and the preferred intermolecular interactions is described and further studied by means of the calculation of the interaction energies between the neutral and charged components of the crystal structures. These studies show that, in general, the most important contribution to the stabilization energy of the crystal is provided by π–π interactions, especially between charged ligands, while the details of the crystal architecture are influenced by directional interactions, especially relatively strong hydrogen bonds. In one of the structures, a very interesting example of the nontypical F…O interaction was found and its length, 2.859 (2) Å, is one of the shortest ever reported. 相似文献
2.
Karolina Hyz Robert Kawȩcki Elżbieta Bednarek Wojciech Bocian Jerzy Sitkowski Lech Kozerski 《Magnetic resonance in chemistry : MRC》2010,48(8):575-584
Topotecan (TPT) is in clinical use as an antitumor agent, hycamtin?. Because of this, it requires both biologically and chemically useful information to be available. TPT acts by binding to the covalent complex formed by nicked DNA and topoisomerase I. This has a poisonous effect since inserted into the single‐strand nick and TPT inhibits its religation. We used NMR to trace TPT dynamics, tautomerism and solvolysis products in various solvents and conditions. Chemical stability was assessed in methanol and DMSO as compared to water, and the regioselectivity of the N‐ and O‐methylation was studied using various alkylating agents. The reaction products of quaternization of the nitrogen atom and methylation of the oxygen atom were characterized by means of ESI MS, 1H/13C‐HMBC and ‐HSQCAD NMR. We have focused on the NMR characterization of TPT with an anticipation that its aggregation, tumbling properties and the intramolecular dipolar interactions will be a common feature for other compounds described in this article. These features can also be useful in tracing the interactions of this class of topoisomerase I (TopoI) poisons with DNA. Moreover, the results explained shed light on the recently disclosed problem of lack of stability of TPT in the heart tissue homogenate samples using the analytical assays developed for this class of compounds carried out in the presence of methanol. Copyright © 2010 John Wiley & Sons, Ltd. 相似文献
3.
Rafał Bocian Thorsten Holm Andrzej Skowroński 《Central European Journal of Mathematics》2004,2(1):67-75
Auslander’s representation dimension measures how far a finite dimensional algebra is away from being of finite representation
type. In [1], M. Auslander proved that a finite dimensional algebra A is of finite representation type if and only if the representation dimension of A is at most 2. Recently, R. Rouquier proved that there are finite dimensional algebras of an arbitrarily large finite representation
dimension. One of the exciting open problems is to show that all finite dimensional algebras of tame representation type have
representation dimension at most 3. We prove that this is true for all domestic weakly symmetric algebras over algebraically
closed fields having simply connected Galois coverings. 相似文献
4.
Chinnasamy Muthiah Hooi Ling Kee James R Diers Dazhong Fan Marcin Ptaszek David F Bocian Dewey Holten Jonathan S Lindsey 《Photochemistry and photobiology》2008,84(3):786-801
Understanding energy transfer among hydroporphyrins is of fundamental interest and essential for a wide variety of photochemical applications. Toward this goal, a synthetic free base ethynylphenylchlorin has been coupled with a synthetic free base bromobacteriochlorin to give a phenylethyne-linked chlorin-bacteriochlorin dyad (FbC-pe-FbB). The chlorin and bacteriochlorin are each stable toward adventitious oxidation because of the presence of a geminal dimethyl group in each reduced pyrrole ring. A combination of static and transient optical spectroscopic studies indicate that excitation into the Qy band of the chlorin constituent (675 nm) of FbC-pe-FbB in toluene results in rapid energy transfer to the bacteriochlorin constituent with a rate of approximately (5 ps)(-1) and efficiency of >99%. The excited bacteriochlorin resulting from the energy-transfer process in FbC-pe-FbB has essentially the same fluorescence characteristics as an isolated monomeric reference compound, namely a narrow (12 nm fwhm) fluorescence emission band at 760 nm and a long-lived (5.4 ns) Qy excited state that exhibits a significant fluorescence quantum yield (Phif=0.19). F?rster calculations are consistent with energy transfer in FbC-pe-FbB occurring predominantly by a through-space mechanism. The energy-transfer characteristics of FbC-pe-FbB are compared with those previously obtained for analogous phenylethyne-linked dyads consisting of two porphyrins or two oxochlorins. The comparisons among the sets of dyads are facilitated by density functional theory calculations that elucidate the molecular-orbital characteristics of the energy donor and acceptor constituents. The electron-density distributions in the frontier molecular orbitals provide insights into the through-bond electronic interactions that can also contribute to the energy-transfer process in the different types of dyads. 相似文献
5.
The conditions of the formation of yttrium and lanthanide 5-chloro-2-nitrobenzoates were studied and their quantitative composition
and solubilities in water at 298 K were determined. They are anhydrous or hydrated complexes and their solubilities are of
the order of 10-3 mol dm-3. The IR and X-ray spectra for the complexes were recorded. All complexes are crystalline compounds.
Their thermal decomposition was studied. It was found that on heating above 523 K the complexes decompose explosively. Therefore
their thermal decomposition was carried out in the temperature range 273-523 K. Hydrated complexes lose crystallization water
molecules in one step. From the results it appeared that during dehydration process no transformation of nitro group to nitrito
took place. Some of physico-chemical properties of rare earth element 5-chloro-2-nitrobenzoates were compared with 2-nitro-
and 3-chlorobenzoates of those elements.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献
6.
Wojciech Bocian Jarosław Jaźwínski Lech Stefaniak Graham A. Webb 《Chemistry of Heterocyclic Compounds》1995,31(9):1103-1107
1H,13C,14N and15N NMR measurements are reported for four mesoionic 1-oxa-2, 3, 4-triazoles containing exocyclic nitrogenous groups. The NMR signal assignments are discussed and compared with those previously published for some corresponding oxatriazoles. The results obtained support the proposed cyclic mesoionic structures for the compounds studied. The questions of possible charge delocalization and valence tautomerism are addressed. Compound with N– H as a exocyclic group (Fig. 1) is found to be relatively unstable, this is attributed to proton migration in the corresponding non-cyclic form of this molecule.Published in Khimiya Geterotsikiicheskikh Soedinenii, No. 9, pp. 1260–1263, September, 1995. 相似文献
7.
8.
Bocian W Kawecki R Bednarek E Sitkowski J Williamson MP Hansen PE Kozerski L 《Chemistry (Weinheim an der Bergstrasse, Germany)》2008,14(9):2788-2794
Topotecan (TPT) is in clinical use as an antitumor agent. It acts by binding to the covalent complex formed between nicked DNA and topoisomerase I, and inserts itself into the single-strand nick, thereby inhibiting the religation of the nick and acting as a poison. A crystal structure analysis of the ternary complex has shown how the drug binds (B. L. Staker, K. Hjerrild, M. D. Feese, C. A. Behnke, A. B. Burgin, L. Stewart, Proc. Natl. Acad. Sci. U.S.A., 2002, 99, 15 387-15 392), but has left a number of unanswered questions. Herein, we use NMR spectroscopy and molecular modeling to show that the solution structure of a complex of TPT with nicked natural DNA is similar, but not identical to the crystal conformation, and that other geometries are of very low population. We also show that the lactone form of TPT binds approximately 40 times more strongly than the ring-opened carboxylate. 相似文献
9.
Prasuhn DE Kuzelka J Strable E Udit AK Cho SH Lander GC Quispe JD Diers JR Bocian DF Potter C Carragher B Finn MG 《Chemistry & biology》2008,15(5):513-519
The addition of a hexahistidine tag to the N terminus of the hepatitis B capsid protein gives rise to a self-assembled particle with 80 sites of high local density of histidine side chains. Iron protoporphyrin IX has been found to bind tightly at each of these sites, making a polyvalent system of well-defined spacing between metalloporphyrin complexes. The spectroscopic and redox properties of the resulting particle are consistent with the presence of 80 site-isolated bis(histidine)-bound heme centers, comprising a polyvalent b-type cytochrome mimic. 相似文献
10.
We give a complete derived equivalence classification of all nonstandard representation-infinite domestic selfinjective algebras over an algebraically closed field. As a consequence, a complete stable equivalence classification of these algebras is obtained. 相似文献