Effect of ion interactions on the IR spectrum of benzenesulfonate ion. Restoration of sulfonate ion symmetry in sodium benzenesulfonate dimer
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- 作者：N.M. Shishlov ; shishlov@anrb.ru" class="auth_mail" title="E-mail the corresponding author ; S.L. Khursan
- 关键词：Benzenesulfonate ion ; Benzenesulfonate salts ; IR spectra ; DFT calculations
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：5 November 2016
- 年：2016
- 卷：1123
- 期：Complete
- 页码：360-366
- 全文大小：896 K
文摘
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Structures and IR spectra of free benzenesulfonate ion and its salts have been calculated.
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Bidentate coordination of counter-ions is energetically favorable for isolated ion pairs.
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Symmetry of the sulfonate ion is restored for sodium benzenesulfonate dimer.
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Experimental and theoretical IR spectra of sodium benzenesulphonate are compared.