Energetic and Structural Study of Bisphenols
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- 作者：Juan Z. D谩valos ; Rebeca Herrero ; Jos茅 C. S. Costa ; Lu铆s M. N. B. F. Santos ; Joel F. Liebman
- 刊名：Journal of Physical Chemistry A
- 出版年：2014
- 出版时间：May 22, 2014
- 年：2014
- 卷：118
- 期：20
- 页码：3705-3709
- 全文大小：268K
- 年卷期：v.118,no.20(May 22, 2014)
- ISSN：1520-5215
文摘
We have studied thermochemical, thermophysical and structural properties of bisphenols A, E, F, and AP. In particular, the standard enthalpies of sublimation and the standard enthalpies of formation in the gas phase at 298.15 K for all these species were experimentally determined. A computational study, through M05-2X density functional theory, of the various species shed light on structural effects and further confirmed, by means of the isodesmic reaction scheme, the excellent consistency of the experimental results. Our results reflect also the fact that energetic substituent effects are transferable from diphenylalkanes to bisphenols.