Hydrogen isotope effects on the structural phase transition of NH3BH3
β Scribed by Oriele Palumbo; Annalisa Paolone; Pasquale Rispoli; Rosario Cantelli; Tom Autrey; Abhijeet Karkamkar; Maria Assunta Navarra
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 430 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0360-3199
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β¦ Synopsis
A systematic study of the structural phase transition of NH 3 BH 3 and of its fully deuterated analogue was performed combining DSC and anelastic spectroscopy measurements. The transition is accompanied by a latent heat, and therefore is of the 1st order. On the deuterated sample the enthalpy variation is reduced of more than 20%, from 1.29 to 1.01 kJ/mol and the transition is shifted by w1.5 K toward higher temperatures. Both NH 3 BH 3 and ND 3 BD 3 display a temperature hysteresis between cooling and heating, thus denoting that the phase transition is of first-order. In addition, this hysteresis is extremely small (w0.5 K) indicating that the coexistence region between the two phases is very narrow. During isothermal ageing, the transformation of the low-temperature orthorhombic phase into the hightemperature tetragonal one occurs with a time constant of w16 min in NH 3 BH 3 and w64 min in ND 3 BD 3 , evidencing a drastic slowing down of kinetics in the deuterated compound.
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## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a βFull Textβ option. The original article is trackable v
BH3CO, BF3CO, BH3NH3, and BF3NH 3 have been studied using density functional theory. The computed geometries are in reasonable agreement with experiment. BF3CO is found to be weakly bound. The binding energies of BH3CO, BH3NH3, and BF3NH 3 have also been computed using the coupled cluster singles an