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852 research data, page 1 of 86

Sea-bed photographs (benthos) along profile PS48/226

Gutt, Julian; Teixidó, Núria (2004)
Publisher: PANGAEA - Data Publisher for Earth & Environmental Science

Dihydrogen Activation by a Diruthenium Analogue of the Fe-Only Hydrogenase Active Site

The photochemical reaction of Ru2(S2C3H6)(CO)4(PCy3)2 (1) and H2 gives the dihydride Ru2(S2C3H6)(μ-H)(H)(CO)3(PCy3)2 (2). NMR and crystallographic studies reveal mutually trans basal phosphine ligands and both bridging and terminal hydrides. Ru2(S2C2H4)(CO)4(PCy3)2 behaves similarly. Other HX substrates undergo photoaddition to 1, affording Ru2(S2C3H6)(μ-H)(X)(CO)3(PCy3)2 for X = OTs (3a), Cl (3b), and SPh (3c). Treatment of Ru2(S2C3H6)(μ-H)(H)(CO)3(PCy3)2 with [H(OEt2)]BArF4 (ArF = B(C6H3-3,...

Rhenium-Based Molecular Rectangles as Frameworks for Ligand-Centered Mixed Valency and Optical Electron Transfer

A series of six neutral, tetrametallic, molecular rectangles has been synthesized that have the form ([Re(CO)3]2BiBzIm)2-μ,μ‘-(LL)2, where BiBzIm is 2,2‘-bisbenzimidazolate and LL is a reducible, dipyridyl or diazine ligand. X-ray crystallographic studies of the six show that the rectangle frameworks, as defined by the metal atoms, range in size from 5.7 Å × 7.2 Å to 5.7 Å × 19.8 Å. The singly reduced rectangles are members of an unusual category of mixed-valence compounds in whic...

Solid State Structures and Solution Behavior of Titanium(IV) Octahydrobinaphtholate Complexes. Examination of Nonlinear Behavior in the Asymmetric Addition of Ethyl Groups to Benzaldehyde

In several asymmetric reactions, H8-BINOL-based catalysts (H8-BINOL = 5,5‘,6,6‘,7,7‘,8,8‘-octahydro-1,1‘-bi-2-naphthol) exhibit higher levels of enantioselectivity than analogous catalysts based on BINOL. A comparison of structures of titanium complexes prepared from H8-BINOL and BINOL was, therefore, undertaken. Reaction of (rac)-H8-BINOL with 1 equiv of titanium tetraisopropoxide resulted in formation of the dimer (meso)-[(H8-BINOLate)Ti(O-i-Pr)2]2 [(meso)-6], which was characteriz...


Stendel, Martin; Schmith, Torben; Roeckner, Erich; Cubasch, Ulrich (2004)
Publisher: World Data Center for Climate (WDCC) at DKRZ
Project: IPCC Third Assessment Report ECHAM4/OPYC data sets - The project embrases the simulations with the coupled climate model ECHAM4/OPYC, relevant for the third assessment report (TAR, http://www.ipcc.ch/ipccreports/assessments-reports.htm) of the Intergovernmental Panel on Climate Change (IPCC).The IPCC has been established by WMO and UNEP to assess scientific, technical and socio-economic information, relevant for the understanding of climate change, its potential impacts and options f...

A Stable Ruthenium Catalyst for Productive Olefin Metathesis

New ruthenium carbene complexes 5 and 6, containing a rigid bicyclic phosphine moiety, have been prepared, and the structure of 5 has been unambiguously established by single-crystal X-ray diffraction studies. These ruthenium-based complexes show excellent stability to air and moisture, can be recycled by chromatography, and are available from simple precursors. They are efficient catalysts for various metathesis reactions, particularly for applications where high selectivit...

Cyclophosphazenes as Nodal Ligands in Coordination Polymers

Richards, Philip I.; Steiner, Alexander (2004)
Publisher: Figshare
Herein, we show that cyclotriphosphazenes carrying organo amino side chains, (RNH)6P3N3 {R = n-propyl (1), cyclohexyl (2), benzyl (3)}, and (C4H8N)6P3N3 (4) produce supramolecular coordination compounds in conjunction with silver salts by formation of linear N−Ag−N connections via nitrogen centers of the phosphazene ring. Crystalline materials were obtained by layering methanol solutions containing phosphazene ligands with methanol solutions of AgClO4 and AgNO3. The donor ability ...

Understanding the Basis of Resistance in the Irksome Lys103Asn HIV-1 Reverse Transcriptase Mutant through Targeted Molecular Dynamics Simulations

Rodríguez-Barrios, Fátima; Gago, Federico (2004)
Publisher: Figshare
Results of targeted molecular dynamics simulations confirm the existence of a higher energy barrier for creation of the pocket where non-nucleoside reverse transcriptase inhibitors bind in the K103N mutant enzyme relative to wild-type.


Tim Menzies (2004)
Publisher: Zenodo
This is one of the NASA Metrics Data Program defect data sets.

Halogen Bond Distance as a Function of Temperature

The halogen bond, that is, the attractive interaction between a halogen atom and an electron lone pair, was studied as a temperature function in the range 90−292 K. Three model structures containing the bonds Ar−I···N, Ar−I···O, and Ar−Br···N, where Ar is a perfluorinated aromatic residue, were considered:  (E)-1,2-bis-(4-pyridyl)ethylene 1,4-diiodo-2,3,5,6-tetrafluorobenzene (bpe·F4dIb), (E)-1,2-bis-(4-pyridyl)ethylene 1,4-dibromo-2,3,5,6-tetrafluorobenzene (bpe·F4dBrb), and 4,4‘-dipyr...