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
Conselho Nacional de Desenvolvimento Científico e Tecnológico
311683/2019-3
Conselho Nacional de Desenvolvimento Científico e Tecnológico
426216/2018-0
Fundação de Amparo à Ciência e Tecnologia do Estado de Pernambuco
APQ-1864-1.06/12
Coordenação de Aperfeiçoamento de Pessoal de Nível Superior