Residual Dipolar Couplings as a Tool for Structural Analysis of Ionic Liquids

Published: 20 December 2022| Version 1 | DOI: 10.17632/gcbm9ccnjx.1
Contributor:
Armando Navarro-Vazquez

Description

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.

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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.

Categories

Spectroscopy, DFT Method Application

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