Structure, spectroscopy and DFT calculations of 1,2-di(3-hydroxymethylpyridinium)ethane dibromide
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- 作者：Anna Komasa ; aniak@amu.edu.pl" class="auth_mail" title="E-mail the corresponding author ; Piotr Barczyński ; Małgorzata Ratajczak-Sitarz ; Andrzej Katrusiak ; Zofia Dega-Szafran ; Mirosław Szafran
- 关键词：1 ; 2-di(3-hydroxymethylpyridinium)ethane dibromide ; X-ray diffraction ; FTIR ; Raman and NMR spectra ; B3LYP calculations ; Hydrogen bonds ; N+⋯Br&minus ; electrostatic interactions
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：15 September 2016
- 年：2016
- 卷：1120
- 期：Complete
- 页码：341-350
- 全文大小：1119 K
文摘
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X-ray structure of 1,2-di(3-hydroxymethylpyridinium)ethane dibromide.
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The dication and hydrogen-bonded anions are located on the inversion centre.
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The CH2OH groups interact with bromide anions by hydrogen bonds.
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The complex is stabilized by the N+⋯Br− electrostatic attractions.
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The IR and Raman spectra are predicted with DFT method followed by PED analysis.