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41.
Franoise Rose-Munch Rami Khourzom Jean-Pierre Djukic Eric RoseBernard LangloisJacqueline Vaisserman 《Journal of organometallic chemistry》1994,470(1-2):131-135
Conformational study of η6-(4-(trifluoromethoxy)aniline)tricarbonylchromium shows in the solid state that the trifluoromethoxy group is nearly perpendicular to the arene ring (CF3---C---O = 117°) and that the amino group is eclipsed by a chromium carbonyl bond, conformation which is also found in solution. 相似文献
42.
Kiguchi M Tal O Wohlthat S Pauly F Krieger M Djukic D Cuevas JC van Ruitenbeek JM 《Physical review letters》2008,101(4):046801
Highly conductive molecular junctions were formed by direct binding of benzene molecules between two Pt electrodes. Measurements of conductance, isotopic shift in inelastic spectroscopy, and shot noise compared with calculations provide indications for a stable molecular junction where the benzene molecule is preserved intact and bonded to the Pt leads via carbon atoms. The junction has a conductance comparable to that for metallic atomic junctions (around 0.1-1G0), where the conductance and the number of transmission channels are controlled by the molecule's orientation at different interelectrode distances. 相似文献
43.
Andreas Hansen Christoph Bannwarth Stefan Grimme Predrag Petrovi? Christophe Werlé Jean-Pierre Djukic 《ChemistryOpen》2014,3(5):177-189
Reliable thermochemical measurements and theoretical predictions for reactions involving large transition metal complexes in which long-range intramolecular London dispersion interactions contribute significantly to their stabilization are still a challenge, particularly for reactions in solution. As an illustrative and chemically important example, two reactions are investigated where a large dipalladium complex is quenched by bulky phosphane ligands (triphenylphosphane and tricyclohexylphosphane). Reaction enthalpies and Gibbs free energies were measured by isotherm titration calorimetry (ITC) and theoretically ‘back-corrected’ to yield 0 K gas-phase reaction energies (ΔE). It is shown that the Gibbs free solvation energy calculated with continuum models represents the largest source of error in theoretical thermochemistry protocols. The (‘back-corrected’) experimental reaction energies were used to benchmark (dispersion-corrected) density functional and wave function theory methods. Particularly, we investigated whether the atom-pairwise D3 dispersion correction is also accurate for transition metal chemistry, and how accurately recently developed local coupled-cluster methods describe the important long-range electron correlation contributions. Both, modern dispersion-corrected density functions (e.g., PW6B95-D3(BJ) or B3LYP-NL), as well as the now possible DLPNO-CCSD(T) calculations, are within the ‘experimental’ gas phase reference value. The remaining uncertainties of 2–3 kcal mol−1 can be essentially attributed to the solvation models. Hence, the future for accurate theoretical thermochemistry of large transition metal reactions in solution is very promising. 相似文献
44.
Kiguchi M Stadler R Kristensen IS Djukic D van Ruitenbeek JM 《Physical review letters》2007,98(14):146802
Stable, single-molecule conducting-bridge configurations are typically identified from peak structures in a conductance histogram. In previous work on Pt with H2 at cryogenic temperatures it has been shown that a peak near 1G0 identifies a single-molecule Pt-H2-Pt bridge. The histogram shows an additional structure with lower conductance that has not been identified. Here, we show that it is likely due to a hydrogen decorated Pt chain in contact with the H2 molecular bridge. 相似文献
45.
Herein, we describe the preparation of three new bidentate π-extended derivatives of the ligand N-phenyl-2-pyridinalimine (ppi) containing a 3-thienyl (4) substituent at position 4 of the aniline ring or 2-thienyl (6) or phenyl (2) substituents at each of the 2,5 positions of the aniline rings. Three iron(2+) complexes (7-9) containing these ligands were prepared by combining two equivalents each of 2, 4, or 6 with Fe(NCS)(2), and the resulting neutral, six-coordinate complexes were fully characterized, including with single crystal X-ray diffraction experiments in the case of complexes 7 and 9. Variable temperature magnetic susceptibility and Mo?ssbauer experiments confirm the presence of spin-crossover in complexes 7 and 8, and the unusual solid state variable temperature magnetic properties of complex 9 likely result from crystal packing forces. Electropolymerization of the 2,5-dithienyl-substituted complex (9) produces a conducting and electrochromic metallopolymer film (poly-9). 相似文献
46.
Dadvand A Moiseev AG Sawabe K Sun WH Djukic B Chung I Takenobu T Rosei F Perepichka DF 《Angewandte Chemie (International ed. in English)》2012,51(16):3837-3841
Conductive and emissive: organic transistors made from a simple styrylanthracene derivative have high charge mobility and high luminescence quantum yields. These properties are attributed to the lack of singlet fission, and challenge the idea that the efficient π interactions required for high mobility always lead to quenching of emission. The transistors emit blue electroluminescence and are stable during operation and storage. 相似文献
47.
48.
Dj. S. Djukic T. M. Atanackovic 《Zeitschrift für Angewandte Mathematik und Physik (ZAMP)》1976,27(5):677-681
Summary It is shown that the classical Bernoulli's brachistochrone problem and the brachistochrone problem in a central force field may be solved by the maximum principle of Pontryagin. According to the optimum control theory these problems are singular.
Zusammenfassung In der Arbeit ist gezeigt, daß das klassische Bernoullische brachistochrone Problem und Brachistochronen im zentralen Schwerefeld durch das Pontryagin Maximum Prinzip gelöst werden können. Gemäss Theorie der optimalen Regelung sind diese Probleme singulär.相似文献
49.
Dj. S. Djukic T. M. Atanackovic 《Zeitschrift für Angewandte Mathematik und Physik (ZAMP)》1976,2(6):677-681
It is shown that the classical Bernoulli's brachistochrone problem and the brachistochrone problem in a central force field may be solved by the maximum principle of Pontryagin. According to the optimum control theory these problems are singular. 相似文献
50.
Hijazi A Djukic JP Pfeffer M Ricard L Kyritsakas-Gruber N Raya J Bertani P de Cian A 《Inorganic chemistry》2006,45(12):4589-4591
The treatment of planar prochiral pyridine derivatives with d6 [Ru(CO)2Cl2]n stereoselectively and efficiently produces new dimeric ortho-ruthenated complexes. 相似文献