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Revisiting (anti)aromaticity and chemical bond in planar B X N X clusters (x = 2‐11)
Author(s) -
Arrué Lily,
PinoRios Ricardo
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26403
Subject(s) - antiaromaticity , aromaticity , character (mathematics) , chemical shift , interpretation (philosophy) , chemistry , ring (chemistry) , computational chemistry , chemical bond , crystallography , molecule , mathematics , computer science , organic chemistry , geometry , programming language
As 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 B 3 N 3 and B 5 N 5 , antiaromatic character for B 4 N 4 , doubly antiaromatic character for B 2 N 2 , 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.