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
Citations
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Journal ArticleDOI
Coordination Compounds of Monoborane−Lewis Base Adducts: Syntheses and Structures of [M(CO)5(η1-BH3·L)] (M = Cr, Mo, W; L = NMe3, PMe3, PPh3)
Mamoru Shimoi,† Shin-ichiro Nagai,Madoka Ichikawa,Yasuro Kawano,Kinji Katoh,and Mikio Uruichi,Hiroshi Ogino +6 more
TL;DR: In this paper, the monoborane−Lewis base adduct coordinates to the metal center through a B−H−M three-center two-electron bond, which was confirmed by X-ray structural analyses of 1a, 2a, and 2b at low temperature.
Journal ArticleDOI
Chemical Bonds without “Chemical Bonding”? A Combined Experimental and Theoretical Charge Density Study on an Iron Trimethylenemethane Complex
TL;DR: High-resolution X-ray diffraction data, in conjunction with DFT(B3LYP) quantum calculations, have been used in a QTAIM analysis of the charge density in the trimethylenemethane (TMM) complex Fe(eta(4)-C[CH(2)](3))(CO)(3).
Journal ArticleDOI
Structural Characterization and Chemistry of the Industrially Important Zinc Borate, Zn[B3O4(OH)3]
TL;DR: The structure of Zn[B3O4(OH)3] (1) was determined for the first time by single-crystal X-ray diffraction, revealing it to be a complex network consisting of infinite polytriborate chains cross-linked by coordination with zinc and further integrated by hydrogen bonding as discussed by the authors.
Journal ArticleDOI
Acyl- und Alkylidenphosphane. XXXIII. Lithoxy-methylidenphosphan · DME und -methylidinphosphan · 2 DME — Synthese und Struktur
TL;DR: In this article, the authors show that the best known nomenclature of DME is a mixture of lithium-dihydrogen-phosphide and methyl-formate.
Journal ArticleDOI
Studies on macrocyclic lactone antibiotics. VII. Structure of a phytotoxin "rhizoxin" produced by Rhizopus chinensis.
Shigeo Iwasaki,Hisayoshi Kobayashi,Jun Furukawa,Michio Namikoshi,Shigenobu Okuda,Zenji Sato,Izumi Matsuda,Takato Noda +7 more
TL;DR: A new 16-membered macrolide designated as rhizoxin was isolated as a toxin produced by Rhizopus chinensis, the causal agent of rice seedling blight, and exhibited potent antifungal activity but little effect against bacteria.
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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