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Structures and thermochemistry of B3N3 and B4N4

✍ Scribed by Jan M.L. Martin; Jamal El-Yazal; Jean-Pierre François; Renaat Gijbels

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
441 KB
Volume
232
Category
Article
ISSN
0009-2614

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✦ Synopsis

The mixed boron-nitrogen clusters B3N3 and B4N4 have been studied using augmented coupled-cluster methods. Both molecules have monocyclic ground state structures (IA~ and IAtg, 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 3H ground state and alternating polyacetylenic-type bond lengths. B3N3 and B4N4 have intense infrared bands predicted to fall in the 1550-1650 and 1700-1800 cm-t regions, respectively. Both B3N3 and B4N4 are stable, with YDe = 697.0 and 995.6 kcal/mol, respectively.

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