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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 ...
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.
In chemistry, absolute configuration refers to the spatial arrangement of atoms within a molecular entity (or group) that is chiral, and its resultant stereochemical description. [1] Absolute configuration is typically relevant in organic molecules where carbon is bonded to four different substituents .
Spartan applies computational chemistry methods (theoretical models) to many standard tasks that provide calculated data applicable to the determination of molecular shape conformation, structure (equilibrium and transition state geometry), NMR, IR, Raman, and UV-visible spectra, molecular (and atomic) properties, reactivity, and selectivity.
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.
E–Z configuration, or the E–Z convention, is the IUPAC preferred method of describing the absolute stereochemistry of double bonds in organic chemistry. It is an extension of cis – trans isomer notation (which only describes relative stereochemistry ) that can be used to describe double bonds having two, three or four substituents .
GAMESS (US) can perform several general computational chemistry calculations, including Hartree–Fock method, density functional theory (DFT), generalized valence bond (GVB), and multi-configurational self-consistent field (MCSCF).
The gauche effect is very sensitive to solvent effects, due to the large difference in polarity between the two conformers.For example, 2,3-dinitro-2,3-dimethylbutane, which in the solid state exists only in the gauche conformation, prefers the gauche conformer in benzene solution by a ratio of 79:21, but in carbon tetrachloride, it prefers the anti conformer by a ratio of 58:42. [9]