Journal ArticleDOI
Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule
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In this paper, the x-ray form factors for a bonded hydrogen in the hydrogen molecule have been calculated for a spherical approximation to the bonded atom, and the corresponding complex scattering factors have also been calculated.Abstract:
The x‐ray form factors for a bonded hydrogen in the hydrogen molecule have been calculated for a spherical approximation to the bonded atom. These factors may be better suited for the least‐squares refinement of x‐ray diffraction data from organic molecular crystals than those for the isolated hydrogen atom. It has been shown that within the spherical approximation for the bonded hydrogens in H2, a least‐squares refinement of the atomic positions will result in a bond length (Re value) short of neutron diffraction or spectroscopic values. The spherical atoms are optimally positioned 0.07 A off each proton into the bond. A nonspherical density for the bonded hydrogen atom in the hydrogen molecule has also been defined and the corresponding complex scattering factors have been calculated. The electronic density for the hydrogen molecule in these calculations was based on a modified form of the Kolos—Roothaan wavefunction for H2. Scattering calculations were made tractable by expansion of a plane wave in spheroidal wavefunctions.read more
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Journal ArticleDOI
Production Scale Synthesis of the Non-Nucleoside Reverse Transcriptase Inhibitor Atevirdine Mesylate (U-87,201E)
Perrault William R,K. Paul Shephard,Lori A. LaPean,Mark A. Krook,Paul J. Dobrowolski,Mark A. Lyster,Moses W. McMillan,Donald J. Knoechel,Gerald N. Evenson,William Watt, ,§ and,Pearlman Bruce Allen +10 more
TL;DR: In this paper, a practical synthesis of atevirdine mesylate, Pharmacia & Upjohn's first-generation non-nucleoside reverse transcriptase (RT) inhibitor for treatment of AIDS, is described.
Journal ArticleDOI
Organometallic compounds of the lanthanides. CXXI. Donor-substituted lanthanidocenes. Synthesis of mixed unbridged lanthanidocene chloride and alkyl derivatives
TL;DR: In this article, a stepwise reaction of ScCl3(THF)3 and the lanthanide trichlorides LnCl3 (THFn)n with tetramerethylcyclopentadienyl sodium (NaCp*H) or with pentamethylcyclopenta-diabetic ammonium (PEDA) was performed.
Journal ArticleDOI
THE CRYSTAL AND MOLECULAR STRUCTURE OF TETRASODIUM DICOPPER(II)-dl-TARTRATE DECAHYDRATE
TL;DR: The crystal structure of the complex of Cu2+ and racemic tartaric acid formed in basic solution has been determined by X-ray analysis as discussed by the authors, and the structure has been refined to an R-factor of 0.040 on 1852 non-zero structure amplitudes measured on an automatic diffractometer.
Journal ArticleDOI
Reactions of acetylenes with noble-metal carbonyl halides: II. Insertions into the chloro—platinum bond
TL;DR: The reaction of dichlorodicarbonylplatinum with ROOCC≡CCOOR (R = CH 3, C 2 H 5 ) in benzene and toluene gives carbonylchloro(1,2- trans -dicarboalkoxy-2-chloroethenyl)platinum compounds by insertion of the active acetylene molecule into the Pt Cl bond.
Journal ArticleDOI
Some ring-transformation reactions of desaurins
TL;DR: The desaurin 3, whose stereochemistry has now been established by an X-ray crystal structure analysis, can be used as a thioketene equivalent (11), and reactions have been carried out with sodium azide/dimethyl sulfate, N,Ndiethyl-aminopropyne, N-methyl benzaldimine, tert-butyl isonitrile and NaN3/CS2 to give the products listed in Schemes I, IV and V as mentioned in this paper.
References
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Journal ArticleDOI
The Physical Nature of the Chemical Bond
TL;DR: In this article, the quantum mechanical wave functions of molecules are discussed and an attempt is made to effect a simultaneous regional and physical partitioning of the molecular density, the molecular pair density, and the molecular energy, in such a way that meaningful concepts can be associated with the density and energy fragments thus formed.
Journal ArticleDOI
Accurate Electronic Wave Functions for the H 2 Molecule
W. Kolos,Clemens C. J. Roothaan +1 more
Journal ArticleDOI
The Problem of the Normal Hydrogen Molecule in the New Quantum Mechanics
TL;DR: The solution of Schroedinger's equation for the normal hydrogen molecule is approximated by the function $C[{e}^{\ensuremath{-}\frac{z({r}_{1}+{p}_{2})}{a}}+{e^{\ensem{-]-{m{e})+{m}−m{n}−n}]$ where m is the distance of one of the electrons to the two nuclei, and r is the distances of one electron to the other electron.
Journal ArticleDOI
The Normal State of the Hydrogen Molecule
TL;DR: In this paper, a simple wave function for the normal state of the hydrogen molecule, in which both the atomic and ionic configurations are taken into account, was set up and treated by a variational method.
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