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Ground states of molecules. 68. MNDO study of the Claisen rearrangement

โœ Scribed by Dewar, Michael J. S.; Healy, Eamonn F.


Book ID
127284716
Publisher
American Chemical Society
Year
1984
Tongue
English
Weight
629 KB
Volume
106
Category
Article
ISSN
0002-7863

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Ground states of molecules. 64.MNDO Calc
โœ Michael J. S. Dewar; Eamonn Healy ๐Ÿ“‚ Article ๐Ÿ“… 1983 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 442 KB

MNDO has been parametrized for bromine. Since d atomic orbitals (AOs) are not included, the calculations are restricted to Br'. Heats of formation, molecular geometries, ionization energies, and dipole moments are reproduced with useful accuracy.