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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Journal ArticleDOI
Synthesis and Homomolecular Metalation of Trialkylsilylphosphanides of Calcium and Barium
Matthias Westerhausen,Matthias H. Digeser,Mathias Krofta,Nils Wiberg,Heinrich Nöth,Jörg Knizek,Werner Ponikwar,Thomas Seifert +7 more
TL;DR: In this paper, a triisopropylsilylphosphane with bis(tetrahydrofuran-O)calcium bis[bis(trimethylsily l)amide] in tetrahydropyran (thp) in a molar ratio of 3:2 yields (Me3Si)2NCa[μ-P(H)SiiPr3]3Ca(thp), containing a trigonal-bipyramidal Ca2P3 core, the metal atoms occupying apical positions.
Journal ArticleDOI
Structure-activity relationships of acyloxyamidine cytomegalovirus DNA polymerase inhibitors.
John A. Tucker,Terrance L. Clayton,Connie G. Chidester,Martin W. Schulz,Leigh E. Harrington,Steven J. Conrad,Yoshihiko Yagi,Nancee L. Oien,David Yurek,Ming-Shang Kuo +9 more
TL;DR: Structural activity relationship studies identified the linker -NH2 group as a critical pharmacophoric element and ab initio molecular orbital calculations combined with qualitative estimates of steric interaction energies suggest that the lowest energy conformations of the acyloxyamidine linker are characterized by an extended planar CAr-C=N-O-C arrangement and either a syn-periplanar or anti-pero-C-C(Ar') arrangement.
Journal ArticleDOI
Synthese und Molekülstruktur des (N,N′ ‐Dimethylpiperazin)lithium‐(μ‐hydrido)(tert‐butyl)bis[bis(trimethylsilyl)methyl]alanats mit intramolekularer Wechselwirkung zwischen Lithium und CHσ‐Bindungen
W. Uhl,J. E. O. Schnepf +1 more
TL;DR: In this paper, the authors describe the synthesis and molecular structure of (N,N′-Dimethyl-piperazine) lithium tert-butyl with an intramolecular interaction between Li and CH-σ-bonds.
Journal ArticleDOI
Reactions of 2‐Unsubstituted 1H‐Imidazole 3‐Oxides with 2,2‐Bis(trifluoromethyl)ethene‐1,1‐dicarbonitrile: A Stepwise 1,3‐Dipolar Cycloaddition
TL;DR: In this paper, the reaction of 1H-imidazole-3-oxides with 2,2-bis(trifluoromethyl)ethene-1,1-dicarbonitrile (7, BTF) yielded the corresponding 1,3-dihydro-2H-IMidazol-2-ones 10 and 2-(1,3dihdroid-1.5)-malononitriles 11, respectively, depending on the solvent used.
Journal ArticleDOI
Experimental and Theoretical Electron Density Distribution and Magnetic Properties of the Butterfly-like Complex [Fe4O2(O2CCMe3)8(NC5H4Me)2]·2CH3CN
TL;DR: The structure and electron density distribution of the carboxylate-bridge iron complex [FeIII4(μ3-O)2(O2CCMe3)8(NC5H4Me)2]·2CH3CN, 1, has been determined from synchrotron X-ray diffraction da...
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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