Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/6097
Title: Structures and thermochemistry of B3N3 and B4N4
Authors: MARTIN, Jan
EL-YAZAL, Jamal
FRANCOIS, Jean-Pierre 
Gijbels, R.
Issue Date: 1995
Publisher: Elsevier Science B.V.
Source: Chemical physics letters, 232(3). p. 289-294
Abstract: The mixed boron-nitrogen clusters B3N3 and B4N4 has been studied using augmented coupled-cluster methods. Both molecules have monocyclic ground state structures (1A1′ and 1A1g, 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 3Π ground state and alternating polyacetylenic-type bond lenghts. B3N3 and B4N4 have intense infrared bands predicted to fall in the 1550–1650 and 1700–1800 cm−1 regions, respectively. Both B3N3 and B4N4 are stable, with ΣDe = 697.0 and 995.6 kcal/mol, respectively.
Document URI: http://hdl.handle.net/1942/6097
DOI: 10.1016/0009-2614(94)01336-T
Type: Journal Contribution
Appears in Collections:Research publications

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