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

Description

NMR spectra, molecular geometries and StereoFitter MSpin input/output 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

Funders

• National Council for Scientific and Technological Development

  Brazil

  Grant ID: 311683/2019-3
• National Council for Scientific and Technological Development

  Brazil

  Grant ID: 426216/2018-0
• Fundação de Amparo à Ciência e Tecnologia de Pernambuco

  Brazil

  Grant ID: APQ-1864-1.06/12
• Coordenação de Aperfeicoamento de Pessoal de Nível Superior

  Brazil

Licence