Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9590790 | Journal of Molecular Structure: THEOCHEM | 2005 | 7 Pages |
Abstract
Molecular electrostatic potential and Electron density topography in a series of nitrotriprismanes (C6H6âα(NO2)α, α=1-6) have been analyzed using the Hartree-Fock and hybrid density functional methods. Weak, electrostatic C-Hâ¯O interactions, which render more stability to the isomers of nitroprismane, manifest in the shallow minima of the nitro groups along a series. As revealed from the molecular electron density topography the critical points of the X-N (X=C or N) bonds correlate well with the heat of formation derived from the isodesmic reaction approach.
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Authors
Kaustubh A. Joshi, Shridhar P. Gejji,