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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The Metalation of (tert-Butyldimethylsilyl)(2-pyridylmethyl)amine with Dimethylzinc and Subsequent Zinc-Mediated Carbon−Carbon Coupling Reaction
Matthias Westerhausen,Tobias Bollwein,Nikolaos Makropoulos,Thomas Rotter,Tassilo Habereder,Max Suter,Heinrich Nöth +6 more
TL;DR: In this article, the authors show that 2-(aminomethyl)pyridine and the subsequent reaction with ClSiMe2tBu yields (tert-butyldimethylsilyl)(2-pyridylmethyl)amine (1), which crystallizes in the triclinic space group P1¯.
Journal ArticleDOI
Synthese von Magnesium-bis[N,N′-bis(trimethylsilyl)benzamidinat] als Bis(THF)- und Benzonitril-Addukt
TL;DR: In this article, the erstgenannte Benzonitril-Komplex 2, kristallisiert in der orthorhombischen Raumgruppe Pbcn with {a = 1383,2(2); b = 2589,1(4); c = 1133,7(1) pm; Z = 4}.
Journal ArticleDOI
Refinement of the crystal structure of malonic acid, C3H4O4
TL;DR: A reinvestigation of the X-ray crystal structure of malonic acid (C3H4O4) has been made in the light of some observations arising from solid-state 13C NMR studies on this compound as mentioned in this paper.
Journal ArticleDOI
Intramolekular stabilisierte gallium- und indiumorganyle: Synthese und röntgenstrukturanalyse repräsentativer bis- und tris[3-(dialkylamino) propyl]gallium- und -indium-derivate
TL;DR: The intramolecularly stabilized organogallium and organoindium compounds ClGa(C 6 H 4 CH 2 NMe 2 -2) and ClIn[CH 2 CH 2CH 2 N(CH 2 ) 5 ] have been synthesized by the reaction of 2a and 2b with the appropriate RLi as discussed by the authors.
Journal Article
Electron density studies of porphyrins and phthalocyanines. III. The electronic ground state of iron(II) phthalocyanine
P. Coppens,A. Li +1 more
TL;DR: The distribution around the Fe atom indicates the 3EgA state to be the leading contributor to the ground state of FePc and a multipole refinement in which spherical‐harmonic electron density deformation functions are fitted to the distribution around each of the atoms.
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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