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
Citations
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Journal ArticleDOI
1,3‐Dipolare Cycloadditionen eines Carbonyl‐ylids mit 1,3‐Thiazol‐5(4H)‐thionen und Thioketonen
TL;DR: In this paper, the stereoisomers trans-3a and cis3a are the products of a regioselective 1,3-dipolar cycloaddition of carbonyl-ylide 2b, generated thermally by an electrocyclic ring opening of 4b, and the C=S group of 1a.
Journal ArticleDOI
Structure of an unusual 5:2 methylmercury: Adenine complex
TL;DR: In this paper, the authors solved the structure of the 5:2 complex in DMSO-d6 using 2841 observed reflections to R = 0.057, 1960 observed reflections, which indicates that the complexes exchange their stoichiometries rapidly on the NMR time scale.
Journal ArticleDOI
Flavonoids from Tephrosia—VII
TL;DR: In this paper, two new flavones, semiglabrinol and semigabrin, have been isolated from Tephrosia semigLabra Sond. and their structures have been established as 2.
Journal ArticleDOI
Crystal structure at −35°C of carboxycobaltocenium hexafluorophosphate
P. E. Riley,Raymond E. Davis +1 more
TL;DR: The crystal structure of carboxycobaltocenium hexafluorophosphate has been determined by single crystal X-ray diffraction techniques using three-dimensional data gathered at −35°C by counter methods.
Journal ArticleDOI
Complexation with hydroxy host compounds. Part 1. Structures and thermal analysis of a suberol-derived host and its host–guest complexes with dioxane and acetone
Mino R. Caira,Luigi R. Nassimbeni,Margaret L. Niven,Wolf-Dieter Schubert,Edwin Weber,Norbert Dörpinghaus +5 more
TL;DR: The title host compound, 10, 1r1 dihydro-5-pheny-5H-dibenzo[a,d]cyclohepten]-5-ol 1, cystallizes in the non-porous α-phase without hydrogen bonding as discussed by the authors.
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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