Journal ArticleDOI
Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule
TLDR
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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Organometallic Compounds of the Lanthanides. 128.1 Donor-Functionalized Chiral Nonracemic Cyclopentadienyl Complexes of Yttrium, Samarium(III), and Lutetium†
TL;DR: In this article, cyclopentadienyl ligands with chiral nonracemic N- or O-substituted side chains as ligands are described, and the cyclopenadieny system is shown to have a 2:1 molar ratio with the trichlorides.
Journal ArticleDOI
Stereochemical studies-XXXIII.1 Saturated heterocycles-IX2: Synthesis and conformations of stereoisomeric cis- and troans-tetramethylene- and pentamethylenedihydro-1,3-oxazines
TL;DR: In this article, it was shown that in the preferred conformations of tetramethylene derivatives, the methylene group is equatorial and the hetero atom (O or N) axial.
Journal ArticleDOI
Synthesis and crystal structure of chlorobis(η5-cyclopentadienyl)purinato titanium(IV), a model compound for the Interaction of the antitumor titanocene dichloride molecule with DNA bases
TL;DR: The (η5-C5H5)2TiCl(C5-H3N4) complex was constructed by refluxing the dichloride with purine in the presence of triethylamine in THF.
Journal ArticleDOI
Characterization of Actinide Bonding in Th(S2PMe2)4 by Synchrotron X-ray Diffraction
Bo B. Iversen,Finn K. Larsen,Alan A. Pinkerton,Anthony Martin,and Alexander Darovsky,Philip A. Reynolds +5 more
TL;DR: It is shown that the most direct measure of covalence-charge transfer and electron distributions-can be usefully estimated by X-ray diffraction even in this most unfavorable of cases, where many actinide core electrons are present.
Journal ArticleDOI
The Crystal Structure of a Riboflavin-Metal Complex RIBOFLAVIN SILVER PERCHLORATE HEMIHYDRATE
TL;DR: These results confirm the existence of two separate chelate sites in the N(3)-protonated, quinoid isoalloxazine ring system, and together with earlier crystal structure studies suggest that both theseChelate sites will nearly always be occupied by positive ions or dipoles (such as —OH).
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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