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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Acridine derivatives. IV. Synthesis, molecular structure, and antitumor activity of the novel 9‐anilino‐2,3‐methylenedioxyacridines
TL;DR: In this article, a new class of deoxyribonucleic acid (DNA)-intercalating antitumor agents, novel 9-anilino-2,3-methylenedioxyacridines (twelve compounds) have been synthesized and evaluated for the activity against L1210 leukemia in vivo.
Journal ArticleDOI
Metal−Porphyrinogen Organometallic Chemistry: The Intramolecular Reactivity of η2-Acyls Bonded to Titanium(IV)−meso-Octaethyl Mono(pyridine)−Tris(pyrrole) and to Vanadium(III)−meso-Octaethyl Bis(pyridine)−Bis(pyrrole) Macrocycle
Raffaella Crescenzi,Euro Solari,Carlo Floriani,Nazzareno Re,Angiola Chiesi-Villa,Corrado Rizzoli +5 more
TL;DR: In this article, the organometallic chemistry of titanium and vanadium−macrocycle was investigated using meso-octaethyl mono(pyridine)−trispyrrole, [Et8(C5H3N)(C4H2NH)3], 1, and mesoencis-(m-meC5h2N)(c5h3N))(c4H 2NH)2), 7, as ligands for titanium(IV), vanadium(III), respectively.
Journal ArticleDOI
Structural diversity in thallium chemistry: III. The first structurally characterized examples of the pentabromothallate(III) anion in the 1,1,4,4-tetramethylpiperazinium and N,N′-diethyltriethylenediammonium salts contrasted with the mixed anions in the 1,1,3,3-tetramethylimidazolidinium salt
TL;DR: In this article, a single-crystalline X-ray structure analysis supported by Raman spectra was performed on a bromothallate(III) bromide solution, and it was shown that the complex contains octahedral [TlBr6]3− and distorted tetrahedral [tlBr4]− anions.
Journal ArticleDOI
Synthesis and crystal structure of tricyclopentadienyl(cyclooctane-1,5-diyl)-uranium dihydroborate
TL;DR: Cp3UCl reacts with NA(HBBN) (BBB = 9-borabicyclo(3.3.)nonane) in THF solution to give CP3UCL, which is the first complex having a (BBNH−− ligand attached to a d or f transition metal.
Journal ArticleDOI
Syntheses, characterization and structural studies of copper complexes of the 1,2-dithiolene ligand, 5,6-dihydro-1,4-dithiin-2,3-dithiolate
TL;DR: In this article, the synthesis and characterization of the Cu(II) and Cu(III) complexes of the ligand 5,6-dihydro-1,4-dithiin-2, 3,dithiolate (DDDT2−) are reported.
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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