Residual Dipolar Couplings as a Tool for Structural Analysis of Ionic Liquids
Published: 20 December 2022| Version 1 | DOI: 10.17632/gcbm9ccnjx.1
NMR spectra in MNova format of BMIM ILs in isotropic and anisotropic conditions. Spectra were acquired in a 400 MHz Agilent instrument. Gaussian09 DFT computed structures of BMIM cation conformations.
Steps to reproduce
Spectra were acquired in an Agilent 400 MHz using standard pulse sequences and processed using MNova 14 software. Conformations of the BMIM cation were generated using the GMMX program (Serena Software) and all conformations reoptimized at the M062X/6-31+G** level using the Gaussian09 software.
Spectroscopy, DFT Method Application