Ab initioMRD-CI calculations on cubane (neutral, carbocation, carboanion) and dissociation of nitrocubanes based on localized orbitals-Reference-Cited by-同舟云学术

Ab initioMRD-CI calculations on cubane (neutral, carbocation, carboanion) and dissociation of nitrocubanes based on localized orbitals

Published:1991-09 Issue:3 Volume:40 Page:389-403
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int. J. Quantum Chem.

Author:

Chapman Douglas A.,Kaufman Joyce J.,Buenker Robert J.

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Reference26 articles.

1. Ab initioMODPOT/VRDDO/MERGE calculations on energetic compounds. IV. Nitrocubanes: Mononitro to octanitro quantum chemical calculations and electrostatic molecular potential contour maps

2. An invited lecture at the Symposium on Theory of Complex Systems of Chemical and Biological Interest, 7th Canadian Symposium on Theoretical Chemistry, Banff, Alberta, Canada, June 1980.

3. Ab-initioMRD-CI calculations on a C?NO2 decomposition pathway of nitrobenzene

4. Ab-initio electrostatic molecular potential contour maps for initiation step and Ab-Initio MRD-CI calculations for propagation step of cationic polymerization of oxetanes

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1. Rovibronic symmetry and nuclear spin analysis of octanitrocubane;Chemical Physics Letters;2007-06

2. Low-energy electron scattering by cubane: Resonant states and Ramsauer–Townsend features from quantum calculations in the gas phase;The Journal of Chemical Physics;2004-03

3. Pyrolysis Chemistry of Cubane and Methylcubane: The Effect of Methyl Substitution on Stability and Product Branching;The Journal of Physical Chemistry A;2003-02-01

4. Design and Synthesis of Energetic Materials;Annual Review of Materials Research;2001-08

5. A Computational Study of the Interactions among the Nitro Groups in Octanitrocubane;Journal of the American Chemical Society;2001-01-26