Structures and thermochemistry of B3N3 and B4N4
作者： Jan M.L. Martin , Jamal El-Yazal , Jean-Pierre François , Renaat Gijbels
DOI: 10.1016/0009-2614(94)01336-T
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摘要: Abstract The mixed boron-nitrogen clusters B 3 N and 4 has been studied using augmented coupled-cluster methods. Both molecules have monocyclic ground state structures ( 1 A ′ 1g , respectively) with cumulenic-type equal bond lengths alternating angles (BNB sharp, NBN blunt). second most stable are linear BNBNBN(BN), a Π polyacetylenic-type lenghts. intense infrared bands predicted to fall in the 1550–1650 1700–1800 cm −1 regions, respectively. stable, Σ D e = 697.0 995.6 kcal/mol,
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