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
Bridged Ferrocenes: IV. The crystal and molecular structure of 1,1′,2,2′,3,3′,4,5,4′,5′-pentakis(trimethylene)ferrocene
TL;DR: The title compound (molecular formula C 25 H 30 Fe) forms prismatic crystals from hexane which belong to the monoclinic space group P 2 1 / n with lattice constants a 9.486, b 12.134, c 16.024, β 93.12, and Z = 4.12.
Journal ArticleDOI
Clathrate formation with Troeger base analogues
D. R. Bond,Janet L. Scott +1 more
TL;DR: In this paper, the X-ray crystal structure of a quaternary Troeger base analogue 1, 2, 8-diphenyl-5, 6, 11, 12-tetrahydro, 5, 11 -methanodibenzo[b,f][1,5]diazocine, is reported.
Journal ArticleDOI
Crystal structure of putrescine diphosphate: a model system for amine-nucleic acid interactions.
TL;DR: The three‐dimensional structure of putrescine diphosphate has been solved by x‐ray diffraction analysis and a model is proposed for the interaction of the E‐amino group of lysine with regions of DNA containing adenine–thymine sequences.
Journal ArticleDOI
Heteronuclear (WFe) and homonuclear (FeFE) μ-alkylidene complexes of transition metals from mononuclear terminal carbene complexes. crystal structures of {WFe[μ-η1, η3-C(OCH2CH3)(CHCHCH3](CO)8} and [fe2{μ-η2,η3-C[OCH2CH3[CHC(OCH2CH3)(CH3]}(CO)6
Cecilio Alvarez-Toledano,A. Parlier,Françoise Rose-Munch,H. Rudler,Jean-Claude Daran,C. Knobler,Yves Jeannin +6 more
TL;DR: In this paper, the reactions of mononuclear carbene complexes of W and Fe of the type CO) m MC(OR) (CH 2 n CHCR′) with Fe(CO) 5 have been studied.
Journal ArticleDOI
The Crystal Structure of Dinicotinic Acid
TL;DR: The crystal structure of dinicotinic acid has been determined by X-ray diffraction method as mentioned in this paper, where two kinds of twinning crystals were obtained by changing the pH of the aqueous solution by recrystallization.
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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