Publication

Molecular Geometry of Incommensurate Structures

Gervais Chapuis
1996
Journal Articles

Abstract

Molecular-geometry calculations in the superspace framework of incommensurate structure analysis are presented in detail. In particular, a method is described for attaching atoms to groups of others without the necessity of introducing further modulation functions. Modified structure-factor expressions are derived to simplify the application of constraints to modulation functions by introducing internal coordinate reference points in a more general way. The consequences of such changes are discussed. The results can be useful to improve the existing algorithms for incommensurate structure refinement and the analysis and presentation of results, especially for recently discovered incommensurate structures of large organic molecules. Some ambiguities still existing in the superspace approach related to molecular geometry are clarified. The results may also be useful for the compilation of a database describing incommensurate structures. [References: 22]

Official source

https://infoscience.epfl.ch/entities/publication/5c131232-84f8-430a-8834-24aa65e08506

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Gervais Chapuis
1996
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/5c131232-84f8-430a-8834-24aa65e08506

About this result

Related concepts (32)

Molecular geometry

Molecular geometry is the three-dimensional arrangement of the atoms that constitute a molecule. It includes the general shape of the molecule as well as bond lengths, bond angles, torsional angles and any other geometrical parameters that determine the position of each atom. Molecular geometry influences several properties of a substance including its reactivity, polarity, phase of matter, color, magnetism and biological activity. The angles between bonds that an atom forms depend only weakly on the rest of molecule, i.

Trigonal planar molecular geometry

In chemistry, trigonal planar is a molecular geometry model with one atom at the center and three atoms at the corners of an equilateral triangle, called peripheral atoms, all in one plane. In an ideal trigonal planar species, all three ligands are identical and all bond angles are 120°. Such species belong to the point group D3h. Molecules where the three ligands are not identical, such as , deviate from this idealized geometry. Examples of molecules with trigonal planar geometry include boron trifluoride (), formaldehyde (), phosgene (), and sulfur trioxide ().

Octahedral molecular geometry

In chemistry, octahedral molecular geometry, also called square bipyramidal, describes the shape of compounds with six atoms or groups of atoms or ligands symmetrically arranged around a central atom, defining the vertices of an octahedron. The octahedron has eight faces, hence the prefix octa. The octahedron is one of the Platonic solids, although octahedral molecules typically have an atom in their centre and no bonds between the ligand atoms. A perfect octahedron belongs to the point group Oh.

Related publications (1)

Molecular Geometry of Incommensurate Structures

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Orbital-resolved imaging of coherent femtosecond exciton dynamics in coupled molecules