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Theoretical study on structures and properties of lantern-like compounds derived from ammonia borane

โœ Scribed by Lining He; Congjie Zhang


Book ID
104016740
Publisher
Elsevier
Year
2011
Tongue
English
Weight
904 KB
Volume
963
Category
Article
ISSN
2210-271X

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โœฆ Synopsis


The structures, stability, energy gaps, aromaticities, electronic spectra and enthalpies of formation of nineteen lantern-like compounds derived from ammonia borane have been investigated theoretically. The viable structures of the 19 lantern-like compounds are presented. The energy gap of H 3 NBรฐBรž 5 BNH ร€ 3 is 1.53 eV, which is the smallest, and the energy gaps of other compounds are between 2.81 and 5.88 eV. The centers of the cages of these compounds have strong aromaticity except for H 3 NB(C 2 H 2 ) 3 BNH 3 , H 3 NB(C 2 H 4 ) 3 BNH 3 , H 3 NB(C 6 H 6 )BNH 3 and H 3 NB(B 3 N 3 H 6 )NBH 3 . Specially, the NICS(0) value of H 3 NB(B) 4 BNH 3 is ร€78.62, showing the center of the cage has very strong aromaticity. The wavelengths of the origin band of the electronic transition of these complexes H 3 NB(B) 4 BNH 3 and H 3 NBรฐBรž 5 BNH ร€ 3 are greater than 700.00 nm, while the wavelengths of the other complexes are between 220.00 and 422.00 nm. The enthalpies of formation of the 19 compounds at 0 and 298 K are given, which the enthalpies of formation of H 3 NB(B 3 N 3 H 6 )NBH 3 , H 3 NB(BH) 10 BNH 3 and H 3 NB(X) 3 BNH 3 (X = O, S) are negative, while those of other compounds are positive.


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