Theoretical study of ketenimine: Geometry,electronic properties,force constants and barriers to inversion and rotation |
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| Authors: | Jose Kaneti Minh Tho Nguyen |
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| Institution: | Institute of Organic Chemistry, Bulgarian Academy of Sciences, 1113 Sofia Bulgaria;Department of Chemistry, Catholic University of Leuven 3030-Heverlee Belgium |
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| Abstract: | Non-empirical calculations of the structure and properties of ketenimine have been performed using nine Gaussian basis sets. Values for the bond lengths and angles, HOMO and LUMO energies, atomic charges, overlap populations, dipole moments, bond energies, force constants and barriers to nitrogen inversion and internal rotation are predicted. |
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