Theoretical description of the diimide molecule
- 15 February 1975
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 62 (4) , 1269-1275
- https://doi.org/10.1063/1.430641
Abstract
The N2H2 molecule is only metastable and as a consequence is not well characterized experimentally. Therefore, we have carried out extensive Hartree−Fock calculations in order to determine equilibrium geometries, one−electron properties, and the relative energies of the cis and trans isomers. In addition, Hartree−Fock and multiconfiguration calculations were carried out to determine the mechanism for isomerization. The trans isomer was found to be 6.6 kcal/mole more stable than the cis form using a basis set which included polarization functions. The lowest energy path found for isomerization occurred by inversion about one nitrogen (rather than rotation about the NN bond) with an activation energy of 47 kcal/mole. Excitation energies for the lowest singlet and triplet excited states are also presented.Keywords
This publication has 33 references indexed in Scilit:
- Molecular orbital theory of the electronic structure of organic compounds. VIII. Geometries, energies, and polarities of C3 hydrocarbonsJournal of the American Chemical Society, 1971
- Molecular orbital theory of the electronic structure of organic compounds. VII. Systematic study of energies, conformations, and bond interactionsJournal of the American Chemical Society, 1971
- Structure of diimideThe Journal of Physical Chemistry, 1969
- Formaldehyde Molecule in a Gaussian Basis. One-Electron PropertiesThe Journal of Chemical Physics, 1968
- Approximate Hartree–Fock Wavefunctions, One-Electron Properties, and Electronic Structure of the Water MoleculeThe Journal of Chemical Physics, 1968
- Theoretical Study of the Rotational Barriers of Allene, Ethylene, and Related SystemsThe Journal of Chemical Physics, 1968
- Electronic States of the AzoalkanesJournal of the American Chemical Society, 1967
- Energy Barrier of the cis-trans Isomerization of DifluorodiazineJournal of the American Chemical Society, 1966
- Hydrogenation with diimideJournal of Chemical Education, 1965
- CHEMISTRY OF DIIMIDE. II. STEREOCHEMISTRY OF HYDROGEN TRANSFER TO CARBON-CARBON MULTIPLE BONDSJournal of the American Chemical Society, 1961