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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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