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Unique magnetic shielding and bonding in Pnicogen nortricyclane Zintl clusters

dc.contributor.authorParida R.
dc.contributor.authorReddy G.N.
dc.contributor.authorOsorio E.
dc.contributor.authorMuñoz-Castro A.
dc.contributor.authorMondal S.
dc.contributor.authorGiri S.
dc.date.accessioned2020-09-02T22:25:21Z
dc.date.available2020-09-02T22:25:21Z
dc.date.issued2020
dc.identifier10.1016/j.cplett.2020.137414
dc.identifier.citation749, , -
dc.identifier.issn00092614
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5747
dc.descriptionUsing first principle calculations, in-depth bonding and aromaticity pattern of bare anionic nortricyclane, E73− (E = P, As, Sb, and Bi) Zintl clusters have been explored. A detailed topological analysis reveals that every cluster comprises of nine 2c-2e σ-bond with an occupation number of 1.96–1.99 |e|. We find an impressive covalence in the E73− cluster which decreases down the group from P73− to Bi73−. The nucleus independent chemical shift (NICS) foretell about the aromatic property of the Zintl cluster which is also decreasing along the group. In addition, the response with respect to external magnetic field of the nucleus independent shielding tensor was obtained to explore the possible formation of the shielding cone behavior. © 2020 Elsevier B.V.
dc.language.isoen
dc.publisherElsevier B.V.
dc.subjectAromaticity
dc.subjectChemical bonding
dc.subjectDFT
dc.subjectMagnetic shielding
dc.subjectPnicogen
dc.subjectZintl cluster
dc.subjectAromatization
dc.subjectChemical bonds
dc.subjectChemical shift
dc.subjectMagnetism
dc.subjectTopology
dc.subjectAromaticities
dc.subjectChemical bondings
dc.subjectExternal magnetic field
dc.subjectFirst principle calculations
dc.subjectNucleus independent chemical shifts
dc.subjectPnicogens
dc.subjectTopological analysis
dc.subjectZintl cluster
dc.subjectMagnetic shielding
dc.titleUnique magnetic shielding and bonding in Pnicogen nortricyclane Zintl clusters
dc.typeArticle


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