Centrosymmetric resonance-assisted intermolecular hydrogen bonding chains in the enol form of β-diketone: Crystal structure and theoretical study
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- 作者：Eduardo F. Francaa ; eduardofranca@ufu.br" class="auth_mail" title="E-mail the corresponding author ; eduardoffranca@yahoo.com.br" class="auth_mail" title="E-mail the corresponding author ; Silvana Guilardia ; Drielly A. Paixã ; oa ; Ró ; bson R. Teixeira ; b ; robsonr.teixeira@ufv.br" class="auth_mail" title="E-mail the corresponding author ; Wagner L. Pereirab ; Javier A. Ellenac
- 关键词：Resonance assisted hydrogen bonds (RAHBs) ; X-ray structure ; Semi-empirical and DFT calculations ; Phtalides ; Isobenzofuranones
- 刊名：Journal of Molecular Graphics and Modelling
- 出版年：2016
- 出版时间：July 2016
- 年：2016
- 卷：68
- 期：Complete
- 页码：106-113
- 全文大小：1912 K
文摘
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The structure of a new isobenzofuranone was determined by X-ray diffraction.
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The new compound exhibits resonance assisted hydrogen bonds (RAHBs).
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The RAHBs form an infinite polymeric chain along one direction.
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Theoretical described the charge distribution and energy stabilization of RAHBs.
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The theoretical calculations are in excellent agreement with experimental data.