Theoretical study on structures and properties of lantern-like compounds derived from ammonia borane
โ 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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โฆ 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 NBรฐBร 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 ร78.62, 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 NBรฐBร 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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