Unique magnetic shielding and bonding in Pnicogen nortricyclane Zintl clusters

dc.creatorParida, Rakesh
dc.creatorReddy, G. Naresh
dc.creatorOsorio, Edison
dc.creatorMu?oz-Castro, Alvaro
dc.creatorGiri, Santanab
dc.date2020-09-10T21:29:49Z
dc.date2020-09-10T21:29:49Z
dc.date2020-06-16
dc.date.accessioned2023-08-31T19:21:26Z
dc.date.available2023-08-31T19:21:26Z
dc.identifierRakesh Parida, G. Naresh Reddy, Edison Osorio, Alvaro Mu?oz-Castro, Sukanta Mondal, Santanab Giri, Unique magnetic shielding and bonding in Pnicogen nortricyclane Zintl clusters, Chemical Physics Letters, Volume 749, 2020, 137414, ISSN 0009-2614, https://doi.org/10.1016/j.cplett.2020.137414.
dc.identifier0009-2614
dc.identifierhttps://www.sciencedirect.com/science/article/abs/pii/S0009261420303298
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/8557284
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 ?-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.
dc.descriptionUniversidad de Ibagu?
dc.languageen
dc.publisherChemical Physics Letters
dc.subjectDFT
dc.subjectMagnetic shielding
dc.subjectPnicogen
dc.subjectAromaticity
dc.subjectZintl cluster
dc.subjectChemical bonding
dc.titleUnique magnetic shielding and bonding in Pnicogen nortricyclane Zintl clusters
dc.typeArticle


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