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
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The solution structure and fluxional behaviour of cyclic and acyclic (diene) Fe(CO)2L complexes (L = phosphine, phosphite, isonitrile)
James A. S. Howell,Gary Walton,Marie-Claire Tirvengadum,Adrian D. Squibb,Michael G. Palin,Patrick McArdle,Desmond Cunningham,Zeev Goldschmidt,Hugo E. Gottlieb,Gila Strul +9 more
TL;DR: In this article, the solid state structures of (2,3-dimethylbutadiene)Fe(CO)2PPh3 and (trans,trans-2,4-hexadiene, 2,5-hexadien, 2.4)-diene Fe(CO 2 PPh3 have been determined and used as a basis for molecular modelling of steric effects in these complexes.
Journal ArticleDOI
Transition metal complexes with the thiosemicarbazide-based ligands Part X. The complexes of UO2(II) with S-methyl-1,4-bis(salicylidene)-isothiosemicarbazide (H2L): [UO2(L)A] (A = MeOH, EtOH, DMF). Crystal structure of [UO2(L)DMF]
TL;DR: In this paper, the dianion of quadridentate ONNO ligand S-methyl-1,4-bis(salicylidene)isothiosemicarbazide; A = MeOH, EtOH, DMF) was synthesized.
Journal ArticleDOI
Molecular Aggregates of Nitrate Ion with the Tetravalent Lewis Acid Host 12-Mercuracarborand-4: Novel Trihapto Coordination of NO(3)(-).
TL;DR: The host−guest complex], 1, was formed from the reaction of 12-mercuracarborand-4 with 2 equiv of potassium nitrate/18-crown-6, while [(C2B10H10Hg)4(NO3)2][K( 18-c Crown-6)]2, 2, was found to be the preferred product in the Reaction mixtures.
Journal ArticleDOI
Cycloadditionsreaktionen des tetrachlor-o-benzochinons mit fulvenen
TL;DR: In this article, einige Untersuchungen zum Mechanismus wird berichtet, e.g., eine Unterlichkeiten zu einer Unterschützerung von 7c, d und 8c wurden auf rontgenographischem Wege aufgeklart.
Journal ArticleDOI
Organometallic compound of the lanthanides: 66. Synthesis and X-ray crystal structure of [O(CH2CH2C5H4)2Y(μ-OH)]2 and (MeC5H4)3Ho(H2O), two unusual products of the hydrolysis of organolanthanide compounds
TL;DR: In this article, the partial hydrolysis of [O(CH2CH2C5H4)2]Y(μ-OH) 2 resulted in the formation of Lanthanoide compounds, which are characterized by elemental analyses, IR and NMR spectra.
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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