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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Dechlorination of ClPEt2 by (np3)Pt(PPh3) (np3N(CH2CH2PPh2)3): synthesis and characterization of [(np3)Pt(PEt2)](BPh4) and [(np3)Pt(PHEt2)](BPh4)2
Franco Cecconi,Carlo A. Ghilardi,Stefano Midollini,Simonetta Moneti,Annabella Orlandini,Giancarlo Scapacci +5 more
TL;DR: In this paper, the platinum(O) complex (np 3 )Pt(PPh 3 ) (NP 3 N(CH 2 CH 2 PPh 2 ) 3 ), undergoes oxidative addition by ClPEt 2, in the presence of NaBPh 4, to yield the five-coordinate terminal phosphide [(np 3 ]Pt (PEt2 )](BPh4 ) ).
Journal ArticleDOI
Complete displacement of N,O bound amino acids (amacH) in cis-[(NH3)2Pt(amac)]NO3 chelates by 9-methylguanine (9-MeGH) and 9-methyladenine (9-MeA). The crystal structure of cis-[(NH3)2Pt(9-meA-N7)2](NO3)2·1.5H2O
TL;DR: In this article, the reactions of the complexes cis-[(NH3)2Pt(amac)]NO3, where amac are glycine (gly), L-alanine (L- ala) and 2-aminobutyric acid (2-aba), with 9-methylguanine (9-MeGH) and 9- methyladenine ( 9-MeA) were studied in neutral and acidic aqueous solutions.
Journal ArticleDOI
Crystal and molecular structure ofN-methylphenazinium bis(benzene-1,2-dithiolato)nickelate(III). Structure of (C13H11N2)[Ni(S2C6H4)2]
TL;DR: The crystal and molecular structure of the title compound (C13H11N2) is reported in this paper, where the heavy-atom method is used to solve the problem.
Journal ArticleDOI
Crystal Structures of trans- and cis-Anionobis(ethylenediamine)nitrosylruthenium(II) Complexes.
TL;DR: The structures of trans-RuX(en)2NO]X′2 (X = OH (1), Cl(3), or NCS (4), en = ethylenediamine, X′ = Br (1, Cl (3, or Cl (4)), trans-H2O)2 NO]Cl3 (2), cis-[RuX (en) 2NO]XPF6(X = Cl (5), or Br (6)), and cis-[ Ru(NCS)(en)-I2·H2 O (7) were
Journal ArticleDOI
π-Groups in ion-pair bonding. The molecular structure of bis(tetrahydrofuran)sodium (9,10-dihydro-9,10-anthrylene)dimethylaluminate [Na(C4H8O)2]2[Al(CH3)2C14H10]2, a sodium/trimethylaluminum reduction product of anthracene
David J. Brauer,Galen D. Stucky +1 more
TL;DR: The structure of [Na(THF) 2 ] 2 [Al(CH 3 ) 2 C 14 H 10 ] 2 has been determined by three-dimensional X-ray crystallographic techniques.
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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