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English (117)
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227 research data, page 1 of 23

Transferable ab Initio Intermolecular Potentials. 1. Derivation from Methanol Dimer and Trimer Calculations

van Duijneveldt, Frans B.; van Duijneveldt-van de Rijdt, Jeanne G. C. M.; van Eijck, Bouke P. (1999)
Publisher: Figshare
An intermolecular potential was derived from ab initio calculations on methanol dimers and trimers. Ninety-four methanol dimer geometries and seventeen trimer geometries have been studied using an interaction-optimized basis set. Because we aimed at transferability, all terms of the model were fitted separately, in order to obtain a potential in which these energy terms have a well-defined physical meaning. Electrostatic interactions were described by atomic multipole moments obtained b...

Evidence for the presence of a secondary structure at the dibasic processing site of prohormone: the pro-ocytocin model

Paolillo, Livio,;Simonetti, Mario,;Brakch, Noureddine,;D'Auria, Gabriella,;Saviano, Michele,;Dettin, Monica,;Rholam, Mohamed,;Scatturin, A.,;Di Bello, C.,;Cohen, Paul, (1999)
Publisher: Biological Magnetic Resonance Bank

Charged particle cross-sections in photoproduction and extraction of the gluon density in the photon

Adloff, C.; Anderson, M.; Andreev, V.; Andrieu, B.; Arkadov, V.; Arndt, C.; Ayyaz, I.; Babaev, A.; Bahr, J.; Ban, J.; Baranov, P.; Barrelet, E.; Bartel, W.; Bassler, U.; Bate, P.;... (1999)
Publisher: Eur.Phys.J. C10 (1999) 363-372
DESY-HERA. Measurement of charged particle production cross sections in photoproduction data from positron-proton collisions at HERA using the data from 1994.

Divergent Behavior of Palladium(II) and Platinum(II) in the Metalation of 1,3-Di(2-pyridyl)benzene

Cárdenas, Diego J.; Echavarren, Antonio M.; Ramírez de Arellano, M. Carmen (1999)
Publisher: Figshare
1,3-Di(2-pyridyl)benzene undergoes regioselective orthometalation with Pd(OAc)2 on the central aryl ring, giving rise to a dimeric complex in which four acetate units act as bridges between two doubly metalated ligands and each pyridine ligand coordinates to a different metal atom. The reaction with chloride-containing Pd(II) complexes does not lead to C−H activation but to coordination complexes without Pd−C bonds. Cycloplatination of 1,3-di(2-pyridyl)benzene takes place at C-2 o...

The Preparation, Characterization, and Magnetism of Copper 15-Metallacrown-5 Lanthanide Complexes

Stemmler, Ann J.; Kampf, Jeff W.; Kirk, Martin L.; Atasi, Bassel H.; Pecoraro, Vincent L. (1999)
Publisher: Figshare
The preparation and characterization of a series of encapsulated-lanthanide 15-metallacrown-5 complexes are reported. Planar ligands such as picoline hydroxamic acid (picha) or nonplanar α-amino hydroxamic acids (e.g., glycine hydroxamic acid (glyha)) led to one-step syntheses of metallacrowns in yields as high as 85%. The reaction of the appropriate hydroxamic acid with copper acetate and 1/5 equiv of gadolinium(III) or europium(III) nitrates in DMF or water yielded crystals of G...

Structure and Bonding of Diiodine Adducts of the Sulfur-Rich Donors 1,3-Dithiacyclohexane-2-thione (ptc) and 4,5-Ethylenedithio-1,3-dithiole-2-thione (ttb)

Bigoli, Francesco; Deplano, Paola; Ienco, Andrea; Mealli, Carlo; Mercuri, Maria Laura; Pellinghelli, Maria Angela; Pintus, Gloria; Saba, Giuseppe; Trogu, Emanuele F. (1999)
Publisher: Figshare
The reactions of I2 with ptc and ttb (title ligands) have been investigated in CHCl3 solution at different temperatures by spectrophotometry. A least-squares method procedure provided evidence for the formation of the 1:1 adducts. Crystals of the latter have been analyzed by X-ray diffraction methods (both monoclinic, P21/c; ptc·I2, a = 8.691(6) Å, b = 9.010(6) Å, c = 13.237(5) Å, β = 103.43(2)°, Z = 4, R = 0.0305; ttb·I2, a = 12.090(6) Å, b = 6.433(5) Å, c = 15.731(6) Å, β = 99.3...

Further Study of the Linear Trinickel(II) Complex of Dipyridylamide

Clérac, Rodolphe; Cotton, F. Albert; Dunbar, Kim R.; Murillo, Carlos A.; Pascual, Isabel; Wang, Xiaoping (1999)
Publisher: Figshare
The title compound, Ni3(dpa)4Cl2 (dpa = di(2-pyridyl)amido anion), first reported 30 years ago, structurally characterized in 1991, has been obtained in two new crystal forms, Ni3(dpa)4Cl2·2CH2Cl2 (tetragonal, space group I4̄, with a = 27.3046(7) Å, c = 12.2452(2) Å, Z = 8) and Ni3(dpa)4Cl2·THF (orthorhombic, space group Pccn, with a = 12.673(1) Å, b = 14.138(3) Å, c = 23.890(2) Å, Z = 4). They have been examined structurally, and the magnetic properties of one of them determined ...

Chemical Speciation of the Uranyl Ion under Highly Alkaline Conditions. Synthesis, Structures, and Oxo Ligand Exchange Dynamics

Clark, David L.; Conradson, Steven D.; Donohoe, Robert J.; Keogh, D. Webster; Morris, David E.; Palmer, Phillip D.; Rogers, Robin D.; Tait, C. Drew (1999)
Publisher: Figshare
The tetramethylammonium counterion was used to suppress formation of insoluble uranate salts, M2U2O7, and allow for a detailed structural and spectroscopic characterization of UO2(OH)n2-n (n = 4, 5) under highly alkaline aqueous solution conditions. Single crystals of [Co(NH3)6]2[UO2(OH)4]3·H2O were obtained by cooling a dilute solution of Co(NH3)6Cl3 and UO2(NO3)2·6H2O in 3.5 M (Me4N)OH to 5 °C. The asymmetric unit contains three distinct UO2(OH)42- ions, each displaying a pseudo...

Solution Structure of a TBP-TAFII230 Complex: Protein Mimicry of the Minor Groove Surface of the TATA Box Unwound by TBP

Liu, D.,;Ishima, R.,;Tong, I., K.,;Baby, S.,;Kokubo, T.,;Muhandiram, R., D.,;Kay, E., L.,;Nakatani, Y.,;Ikura, M., (1999)
Publisher: Biological Magnetic Resonance Bank