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
Citations
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Journal ArticleDOI
A crystal-state, solution and theoretical study of the preferred conformation of linear Cα,α-diphenylglycine derivatives and dipeptides with potential anticonvulsant activity
Claudio Toniolo,Marco Crisma,Nicoletta Fabiano,Pietro Melchiorri,Lucia Negri,Jeanette A. Krause,Drake S. Eggleston +6 more
TL;DR: In this paper, the conformational preferences of the C alpha, alpha-diphenylglycine residue were assessed in these synthetic derivatives and dipeptides by X-ray diffraction, FTIR absorption and 1H NMR techniques, and by conformational energy computations.
Journal ArticleDOI
Ein Titan(IV)-Komplex mit zwei koordinativ gebundenen Wassermolekülen: [(π-C5H5)2 Ti(H2O)2](NO3)2
H.-P. Klein,U. Thewalt +1 more
TL;DR: In this paper, a rontgenstrukturanalyse ergibt, das das Ti-Atom eine annahernd tetraedrische Koordination besitzt.
Journal ArticleDOI
The crystal structure of cholesteryl 17-bromoheptadecanoate
S. Abrahamsson,B. Dahlén +1 more
TL;DR: Crystals of cholesteryl-17-bromoheptadecanoate (C44H77BrO2) are monoclinic (P21) with a = 7.663(2), b = 10.311(5), c = 55.96(2) A and beta = 103.10(3 degrees).
Journal ArticleDOI
Sulphate-H2O interactions in a concentrated aqueous H2SO4 solution
TL;DR: In this paper, X-ray diffraction data from a H 2 SO 4 solution were examined and the presence of sulphate-H 2 O interactions was found to be consistent with a model of hydration similar to that present in the crystal structure.
Journal ArticleDOI
The optically active and racemic products of monocondensation of 1,2-diaminopropane and 2,4-pentadione as ligands and precursors for preparation of unsymmetrical Schiff bases and their nickel(II) complexes
TL;DR: In this article, the optically active 4-methyl-7-amino-5-aza-3-octene, HL1, was obtained by using unresolved 1,2-diaminopropane as a starting material.
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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