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
The Chemistry of Vanadium−Carbon Bond Functionalities over an Oxo-Surface Defined by the Calix[4]arene Skeleton: The Redox Relationship between Vanadium(III) and Vanadium(IV) Assisted by Carbon−Oxygen Bond Cleavage
Barbara Castellano,Euro Solari,Carlo Floriani,Nazzareno Re,Angiola Chiesi-Villa,Corrado Rizzoli +5 more
TL;DR: In this paper, the chemistry of V−C functionalities anchored to a quasi-planar O4 matrix represented here by the [p-But-calix[4]-(OMe)2(O)2]2- macrocycle was dealt with.
Journal ArticleDOI
1,3-dipolar cycloaddition of CS2 to the coordinated azide in the cyclopalladated [Pd(bzan)(mu-N-3)](2). Crystal and molecular structure of di(mu-N,S-1,2,3,4-thiatriazole-5-thiolate)bis[(benzylideneaniline-C-2,N)palladium(II)]
A. M. Santana,Antonio Eduardo Mauro,E. T. de Almeida,A. V. D. Netto,Stanlei Ivair Klein,R. H. D. Santos,J. R. Zoia +6 more
TL;DR: In this paper, the 1,3-dipolar cycloaddition of carbon disulfide to the bridged coordinated azide in the cyclometallated compound [Pd(bzan) (μ-OOCCH3)] was investigated.
Journal ArticleDOI
Element—Element‐Bindungen. VII. Intermolekulare Wechselwirkungen bei Dihalogen(phenyl)stibanen
TL;DR: In this paper, a metathesis reaction between antimony(III) chloride and triphenylstibane is described, where the coordination geometry of the antimony atom is described as a distorted octahedron.
Journal ArticleDOI
Crystal structure and molecular conformation of N-Boc-L-Pro-dehydro-Leu-OCH3.
TL;DR: The peptide N‐Boc‐L‐pro‐dehydro‐Leu‐OCH3 was synthesized by coupling dehydroleucine methyl ester with Boc‐Pro‐OH and it was crystallized from its solution in a methanol–water mixture at 4°C and it belongs to the orthorhombic space group P212121.
Journal ArticleDOI
Synthesis of Zn N-salicylidene-l-aminoacidatos: X-ray structure of [(N-salicylidene-l-alaninato)(aqua)zinc(II)]·0.25H2O and [(N-salicylidene-l-valinato)(aqua)zinc(II)]
TL;DR: In this article, the synthesis in aqueous ethanol solution of eight Zn(II) compounds of salicylaldehyde-amino acid Schiff bases together with their spectral characterisation is reported.
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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