Journal ArticleDOI
Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule
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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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Journal ArticleDOI
Preparation and structure of a quadruply-bonded dimolybdenum mixed complex with acetate and 7-azaindole ligands
TL;DR: In this article, the mixed complex Mo 2 (acetate) 2 (7-azaindolyl) 2 was obtained, which contains quadruply bonded Mo?Mo units (2.1121(5) A) surrounded by bridging acetates and two bridging azaindole ligands alternating about the MoMo axis.
Journal ArticleDOI
Metallorganische Verbindungen der Lanthanoide, 50: N,N,N′-Trimethylethylendiamin-Derivate von Yttrium, Holmium und Lutetium
TL;DR: LiN(CH3)CH2CH2N (CH3)-N 2 as mentioned in this paper reagiert with YCl3, HoCl3 and LuCl3 in the homoleptischen amide Li[Ln{N( CH3]CH2 CH2N(Ch3)2}4] [Ln = Y (1), Ho (2), Lu (3), and Li[C4H9C8H7]LuCl 2] (4, 5, 6] (5, 6, 7, 8, 9
Journal ArticleDOI
The Biomimetic Synthesis and Final Structure Determination of (+)- and (−)-Centrolobine, Naturally Occurring Diarylheptanoid 2,6-cis-Disubstituted Tetrahydro-2H-pyrans
Frank Rogano,Peter Rüedi +1 more
TL;DR: In this article, the enantiomerically pure title compounds were prepared by oxidative cyclization of their optically active diarylheptanoid precursors, which was considered as a biomimetic phenol oxidation via an intermediate quinone methide.
Journal ArticleDOI
μ-Methylen-bis[chlor-bis(trimethylsilyl)methylalan] {(Me3Si)2CH(Cl)AlCH2Al(Cl)CH(SiMe3)2} mit einer Heteroadamantanstruktur
Werner Uhl,Marcus Layh +1 more
TL;DR: The title compound 1 is formed by melting the peralkylated R2AlCH2AlR2 (R = CH(SiMe3)2) with the tetrachloro derivative Cl2AlǫClCl2 at 125°C as discussed by the authors, which reveals an Al-Cl bridged dinner with a heteroadamantane structure.
Journal ArticleDOI
5‐Imino‐Δ3‐1,2,4‐thiadiazoline derivatives with a linear N‐S…O grouping. Synthesis and crystal structures
TL;DR: A series of carbonyl derivatives of 5-imino-Δ3-1,2,4-thiadiazolines has been prepared and shown by X-ray analysis of a selected example to have a trithiapentalene-like structure 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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