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
Preparation of 9-hydroxy grayanotoxin derivatives and their acute toxicity in mice.
Tadamasa Terai,Kanehiro Osakabe,Masaaki Katai,Ken-ichi Sakaguchi,Isao Narama,Tetsuro Matsuura,Jun'ichi Katakawa,Tadahiro Tetsumi +7 more
TL;DR: Novel 9alpha and 9beta-hydroxy grayanotoxin II derivatives were prepared by photo-sensitized oxygenation of iso-grayanotoxin III and oxidation of grayanOToxin II tetraacetate with selenium dioxide respectively.
Journal ArticleDOI
Organotin-substituted organosiloxanes: Synthesis and characterisation, including the crystal structure of 1,3-bis(triphenylstannoxy)-1,1,3,3-tetraphenyl-1,3-disiloxane
TL;DR: A series of linear 1,3-bis(triorganostannoxy)siloxanes (R′ 3 SnO)R 2 SiOSiR 2 (OSnR′3 ) (R Me, Ph; R′ ǫ Ph, n Bu, c -C 6 H 11 ) has been synthesized, and the compounds characterised by NMR (1 H, 13 C, 29 Si and 119 Sn) and Mossbauer spectroscopies as mentioned in this paper.
Journal ArticleDOI
Structure determination of gaseous 1,3-dimethyl-2chloro-diazaboracyclopentane by electron diffraction
TL;DR: In this paper, it was shown that the five-membered ring in 1,3-dimethyl-2-chloro-diazaboracyclopentane is essentially planar, while there seems a slight deviation from planarity about the N atoms.
Journal ArticleDOI
Neodymium(III) and europium(III) picrate complexes with 2-azacyclononanone: spectroscopy and structure
E. Pinto Marinho,D.M Araújo Melo,L.B. Zinner,Klaus Zinner,Eduardo E. Castellano,J. Zukerman Schpector,Paulo Celso Isolani,G. Vicentini +7 more
TL;DR: In this article, a tricapped trigonal prism with D3h symmetry distorted towards C3v around the EU3+ ion was characterized by IR absorption spectroscopy and elemental analysis.
Journal ArticleDOI
Preparation and Characterization of Ethylenediaminetrihalogenonitrosylruthenium(III) Complexes
Hiroshi Tomizawa,Kazumasa Harada,Eiichi Miki,Kunihiko Mizumachi,Tatsujiro Ishimori,Akio Urushiyama,Masayoshi Nakahara +6 more
TL;DR: A mixture of mer-and fac-[RuCl3(en)NO], and mer-[RuX3(n)NO] (X = Cl, Br, or I) were prepared from the corresponding [RuX5NO]2− or hydrous RuX3·NO (X= Cl or Br) and en·2HX (en = ethylenediamine; X = Cl or BR) 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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