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The molecular configuration of a molecule is the permanent geometry that results from the spatial arrangement of its bonds. [1] The ability of the same set of atoms to form two or more molecules with different configurations is stereoisomerism. This is distinct from constitutional isomerism which arises from atoms being connected in a different ...
In chemical thermodynamics, conformational entropy is the entropy associated with the number of conformations of a molecule.The concept is most commonly applied to biological macromolecules such as proteins and RNA, but also be used for polysaccharides and other molecules.
Walsh Diagram of an HAH molecule. Walsh diagrams, often called angular coordinate diagrams or correlation diagrams, are representations of calculated orbital binding energies of a molecule versus a distortion coordinate (bond angles), used for making quick predictions about the geometries of small molecules.
In statistical mechanics, configuration entropy is the portion of a system's entropy that is related to discrete representative positions of its constituent particles. For example, it may refer to the number of ways that atoms or molecules pack together in a mixture, alloy or glass, the number of conformations of a molecule, or the number of spin configurations in a magnet.
However, conformationally constrained systems like cis-1,2-divinyl cyclopropanes can undergo the rearrangement in the boat conformation. It is currently generally accepted that most Cope rearrangements follow an allowed concerted route through a Hückel aromatic transition state and that a diradical intermediate is not formed.
The boat conformation (C, 6.9 kcal/mol, C 2v symmetry) is a local energy maximum for the interconversion of the two mirror image twist-boat conformers, the second of which is converted to the other chair confirmation through another half-chair. At the end of the process, all axial positions have become equatorial and vice versa.
The gauche conformation on the right is a conformer, while the eclipsed conformation on the left is a transition state between conformers. Above: Newman projection; below: depiction of spatial orientation. In chemistry, rotamers are chemical species that differ from one another primarily due to rotations about one or more single bonds.
Gaussian / ˈ ɡ aʊ s i ə n / is a general purpose computational chemistry software package initially released in 1970 by John Pople [1] [2] and his research group at Carnegie Mellon University as Gaussian 70. [3] It has been continuously updated since then. [4]