FTIR and DFT studies of LiTFSI solvation in 3-methyl-2-oxazolidinone
详细信息 查看全文
- 作者：Steffen Jeschke ; s.jeschke@wwu.de" class="auth_mail" title="E-mail the corresponding author ; Hans-Dieter Wiemhö ; fer
- 关键词：DFT ; Infrared spectroscopy ; Second-derivative analysis ; Lithium-ion solvation ; 3-methyl-2-oxazolidinone
- 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
- 出版年：2016
- 出版时间：15 March 2016
- 年：2016
- 卷：157
- 期：Complete
- 页码：220-226
- 全文大小：1300 K
文摘
- •
Implicitly and explicitly interacting NMO solvent molecules are distinguished.
- •
Predicted vibrational modes of computed NMO species agree with experimental results.
- •
Averaged solvation number of Li+ in NMO is 4.