An Acrylonitrile-Based Copolymer Gel as an NMR Alignment Medium for Extraction of Residual Dipolar Couplings of Small Molecules in Aqueous Solution

Published: 19 January 2023| Version 2 | DOI: 10.17632/yv7vcf4c85.2
Contributor:
Armando Navarro-Vazquez

Description

NMR spectra, molecular geometries and StereoFitter MSpin input/output files

Files

Steps to reproduce

Spectra were acquired in a 400 MHz Agilent NMR spectrometer and processed/assigned with MNova 14.3.0 Conformational ensembles were obtained at the MMFF94 level and DFT optimized using Orca 4 and Gaussian09. StereoFitter and MSpin computations were performed using 1.1.4 and 2.6.1 versions respectively.

Institutions

Universidade Federal de Pernambuco Departamento de Quimica Fundamental

Categories

Nuclear Magnetic Resonance

Funding

National Council for Scientific and Technological Development

311683/2019-3

National Council for Scientific and Technological Development

426216/2018-0

Fundação de Amparo à Ciência e Tecnologia de Pernambuco

APQ-1864-1.06/12

Coordenação de Aperfeicoamento de Pessoal de Nível Superior

Licence