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Medientyp: E-Artikel Titel: Conformations and charge distributions of diazocyclopropanes Beteiligte: Borges, Itamar Erschienen: Wiley, 2008 Erschienen in: International Journal of Quantum Chemistry, 108 (2008) 13, Seite 2615-2622 Sprache: Englisch DOI: 10.1002/qua.21671 ISSN: 0020-7608; 1097-461X Schlagwörter: Physical and Theoretical Chemistry ; Condensed Matter Physics ; Atomic and Molecular Physics, and Optics Entstehung: Anmerkungen: Beschreibung: AbstractThree diazo‐substituted cyclopropane compounds, which have been suggested as new potential high energy compounds, were studied employing the B3LYP‐DFT/6‐31G(d,p) method. Geometries were optimized. Distributed multipole analysis, computed from the B3LYP‐DFT/6‐31G(d,p) density matrix, was used to describe the details of the molecular charge distribution of the three molecules. It was verified that electron withdrawing from the C ring atoms and charge build‐up on the N atoms bonded to the ring increased with the number of diazo groups. These effects were related to increased sensitivity to impact and easiness of CN bond breaking in the three compounds. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008