Show simple item record

dc.contributor.authorDel Campo J.M.
dc.contributor.authorMartínez-Araya J.I.
dc.date.accessioned2020-09-02T22:16:12Z
dc.date.available2020-09-02T22:16:12Z
dc.date.issued2014
dc.identifier10.1002/prep.201400136
dc.identifier.citation39, 6, 890-896
dc.identifier.issn07213115
dc.identifier.urihttps://hdl.handle.net/20.500.12728/4239
dc.descriptionThe possible use of group 4 metallocene cations as neutralizers for some energetic molecules has been assessed using quantum chemical calculations. In particular, titanocene, zirconocene, and hafnocene methyl cations were tested as neutralizers for FOX-7, an energetic molecule that has been synthesized in 1998. Quantum chemical calculations allowed to geometrically optimize these systems and find 3D maps of the molecular electrostatic potential and the dual descriptor. Dual descriptor is a local reactivity descriptor coming from conceptual density functional theory, which reveals regions on a molecule that are more susceptible to undergo nucleophilic and electrophilic attacks of covalent nature. This local reactivity descriptor helped to orientate the FOX-7 with respect to the spatial orientation of the respective metallocene methyl cation (MMC) to favor the interplay between these two species, thus revealing that one of the nitro groups of FOX-7 is able to form a chemical bond with the transition metal atom in the MMC. The procedure exposed in this article highlights the fact that a complete exploration of the hypersurface of potential energy was not necessary to perform because the dual descriptor has revealed unambiguously the nucleophilic and electrophilic zones on each molecular system thus allowing to select the best geometry that favors the intermolecular interplay inasmuch as, according to dual descriptor, the MMC+FOX-7 reaction progresses through the formation of a covalent bond between the metal atom of the MMC and the oxygen atom of FOX-7. © 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
dc.language.isoen
dc.publisherWiley-VCH Verlag
dc.subjectConceptual density functional theory
dc.subjectDual descriptor
dc.subjectFOX-7
dc.subjectGroup 4 metallocene cations
dc.subjectHumanitarian demining
dc.subjectLocal reactivity descriptors
dc.subjectNeutralizer of explosives
dc.subjectAtoms
dc.subjectMolecular oxygen
dc.subjectMolecules
dc.subjectOrganometallics
dc.subjectPositive ions
dc.subjectPotential energy
dc.subjectQuantum chemistry
dc.subjectSynthesis (chemical)
dc.subjectTransition metals
dc.subjectConceptual density functional theory
dc.subjectDescriptors
dc.subjectFOX-7
dc.subjectGroup 4
dc.subjectHumanitarian demining
dc.subjectLocal reactivity descriptors
dc.subjectDensity functional theory
dc.titlePossible use of group 4 metallocene methyl cations as potential neutralizers for FOX-7
dc.typeArticle


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record