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A quantum chemistry study on boron nitrides (BNN) 2 n and (BNN) 2 n 2+ ( n = 3–8)
Author(s) -
Xu Yu,
Li Qian Shu
Publication year - 2007
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.21484
Subject(s) - aromaticity , chemistry , density functional theory , computational chemistry , series (stratigraphy) , crystallography , dissociation (chemistry) , quantum , boron , quantum chemical , molecule , physics , quantum mechanics , organic chemistry , paleontology , biology
(BNN) 2 n ( n = 3–8) with eclipsed D nh conformations (Series I), except (BNN) 8 with O h conformation, (BNN) 2 n 2+ ( n = 3–8) with staggered D nd conformations (Series II), and the analogous BCO‐based compounds have been studied in the present paper using density functional theory. All the species are located as genuine minima and show high stability with respect to the dissociation into BNN (BCO) or N 2 (CO). It is found that the strong aromaticity is one of the important factors in the stability of Series II and the angular strain dominantly affects the stability of Series I with relatively weak aromaticity. The same is also observed for the corresponding BCO analogies. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008