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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Studies on organophosphorus compounds—XL: Reactions of ketones with 2,4-bis(4-methoxyphenyl)-1,3,2,4-dithiadiphosphetane 2,4-disulfide
TL;DR: In this article, the lawesson reagent (LR) was applied to cyclohexanone and cyclopentanone at 80° with formation of new spiro - 1,3,5,2 - trithiaphosphorines 1 and 2, respectively.
Journal ArticleDOI
Die Kristall- und Molekülstruktur eines neuratigen phthalocyaninähnlichen Borkomplexes
TL;DR: The crystal structure of the phthalocyanine-like boron complex 15c-chloro-triisoindolo (C8H4N2)3BCl has been determined from single crystal diffractometer data.
Journal ArticleDOI
Die Reaktion des tert.Butyl-lithiums mit Aluminiumtribromid. Molekülstrukturen von [HAl(CMe3)2]3 und [LiHAl(CMe3)3]2
TL;DR: The reaction of tertbutyl-lithium with aluminiumtrihalide at low temperatures was reinvestigated in this article, where four compounds were isolated: trimeric di(tertbutyl)alane(III) 1, monomeric (benzolische Losung)/dimere (Festkorper) Lithium-tri(tertoyl)alanat(III), tri(terbutyl),alane 3 and lithium-tetra-alanate 4 X-ray structure analyses gave a planar six-membered AlH heterocy
Journal ArticleDOI
Reactions of C-imidazolyllithium derivatives with Group Ib compounds: Tris[μ-(1-alkylimidazolato-N3,C2)]tri-gold(I) and -silver(I). Crystal structure of bis(1-benzylimidazolin-2-yliden)gold(I) chloride
TL;DR: In this paper, an unexpected formation during work up of [Au( CN(CH 2 Ph)CHCHN H)2]Cl, a carbene derivative, was confirmed by an X-ray crystal structural study which showed the presence of two independent molecules where CAuC is 175.2 (4) or 176.6(4)°, average AuC is 2.027(7) A, and there is an Au ··· Au interaction at 3.2630(5)
Journal ArticleDOI
Structure and properties of cation-radical salts of arenes. II. Crystal structure, phase transitions and analysis of the electrochemical crystallization process of fluoranthenyl cation-radical salts
TL;DR: In this paper, the crystal structures and phase transitions in fluoranthenyl radical cation salts are reported. Butler et al. used cyclic voltammetry and chronoamperometry to study the electrochemical production of these cation radical crystals of the type (A2), where A was either fluoranthene or perylene and X is PF6.
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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