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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Design of peptides: Crystal and molecular structure of a 310-helical peptide N-Boc-L-Phe-dehydro-Phe-L-Val-L-Phe-dehydro-Phe-L-Val-Och3
B. Padmanabhan,Tej P. Singh +1 more
TL;DR: The structure determination revealed that a hexapeptide with two dehydro‐Phe residues at ( i + 2 and (i + 5) positions generates a 310‐helical conformation, which is similar to that of a chiral peptide.
Journal ArticleDOI
Optisch aktive 3‐Amino‐2H‐azirine als Bausteine für enantiomerenreine αα‐disubstituierte α‐Aminosäuren: Synthese von Isovalin‐Synthonen und Einbau in ein Trichotoxin‐A‐50‐Segment
TL;DR: In this paper, the synthesis of a 3-amino-2-methyl-2-[2-(phenylsulfonyl)ethyl]-2H-azirine derivative with a chiral substituent at the amino group is described.
Journal ArticleDOI
Designing Copper(I) Photosensitizers for the Norbornadiene−Quadricyclane Transformation Using Visible Light: An Improved Solar Energy Storage System
Federico Franceschi,Massimo Guardigli,Euro Solari,Carlo Floriani,‡ and Angiola Chiesi-Villa,Corrado Rizzoli +5 more
TL;DR: In this paper, four copper(I) complexes have been designed as photosensitizers for assisting the norbornadiene (NBD) → quadricyclene (Q) isomerization with the purpose of carrying out the reaction using visible light and achieving a high NBD/photocatalyst turnover.
Journal ArticleDOI
Structural investigation on layered α-zirconium phosphite and zirconium phosphate-phosphites from X-ray powder data
Journal ArticleDOI
Use of Manganese(II)-Schiff Base Complexes for Carrying Polar Organometallics and Inorganic Ion Pairs.
TL;DR: All the dimeric units reported in this paper show a slight antiferromagnetic coupling between the two Mn(II) assisted by bridging alkoxo groups.
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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