Abstract

The mixed boron-nitrogen clusters B 3N 3 and B 4N 4 has been studied using augmented coupled-cluster methods. Both molecules have monocyclic ground state structures ( 1A 1 ′ and 1A 1g, respectively) with cumulenic-type equal bond lengths and alternating bond angles (BNB sharp, NBN blunt). The second most stable structures are linear BNBNBN(BN), with a 3 Π ground state and alternating polyacetylenic-type bond lenghts. B 3N 3 and B 4N 4 have intense infrared bands predicted to fall in the 1550–1650 and 1700–1800 cm −1 regions, respectively. Both B 3N 3 and B 4N 4 are stable, with Σ D e = 697.0 and 995.6 kcal/mol, respectively.

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