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Revisiting (anti)aromaticity and chemical bond in planar BXNX clusters (x = 2-11)

dc.contributor.authorArrué L.
dc.contributor.authorPino-Rios R.
dc.date.accessioned2020-09-02T22:12:30Z
dc.date.available2020-09-02T22:12:30Z
dc.date.issued2020
dc.identifier10.1002/qua.26403
dc.identifier.issn00207608
dc.identifier.urihttps://hdl.handle.net/20.500.12728/3633
dc.descriptionAs Nucleus-Independent Chemical Shift (NICS) measurements have shown inconsistent results with other traditional methodologies in the assignment of aromaticity for inorganic compounds, leading to a possible erroneous interpretation, a complete analysis of the (anti)aromatic character of some BxNx (x = 2-11) according to the magnetic criteria of aromaticity has been performed in order to evaluate the response of these indices in the assignment of this property. Vector mapping of the magnetically induced current density; ring current strength analysis; one- (FiPC and scans), two- (isolines), and three-dimensional (isosurfaces) NICSzz-based descriptors; and adaptive natural density partitioning analysis were performed at the PBE0/def2-TZVP level of theory. The values obtained determined the weak aromatic character for B3N3 and B5N5, antiaromatic character for B4N4, doubly antiaromatic character for B2N2, and nonaromatic character for the remaining clusters. The results show some discrepancies with the ones based on the classical NICS, which can be attributed to in-plane and core electron contributions. Finally, the presented results reveal the importance of being careful regarding the interpretations given by this index and the need to use one-, two-, or three-dimensional derived methodologies for a complete and correct analysis of (anti)aromaticity. © 2020 Wiley Periodicals LLC
dc.language.isoen
dc.publisherJohn Wiley and Sons Inc.
dc.subjectaromaticity
dc.subjectatomic clusters
dc.subjectboron nitride materials
dc.subjectNICS
dc.subjectring current strength
dc.subjectAromatic compounds
dc.subjectAromatization
dc.subjectChemical shift
dc.subjectCurrent density
dc.subjectInorganic compounds
dc.subjectAntiaromatic character
dc.subjectAromaticities
dc.subjectCore electrons
dc.subjectMagnetically induced currents
dc.subjectNatural density
dc.subjectNucleus independent chemical shifts
dc.subjectRing currents
dc.subjectVector mapping
dc.subjectChemical analysis
dc.titleRevisiting (anti)aromaticity and chemical bond in planar BXNX clusters (x = 2-11)
dc.typeArticle


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