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Combined (13)C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A
(Wiley-Blackwell, 2008-11-05)
Structural characterization by NMR spectroscopy and DFT calculations was performed for two dimeric naptho-gamma-pyrones, the polyketides Aurasperone A and Fonsecinone A. Experimental data ((13)C NMR chemical shifts and ...
Combined (13)C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A
(Wiley-Blackwell, 2008-11-05)
Structural characterization by NMR spectroscopy and DFT calculations was performed for two dimeric naptho-gamma-pyrones, the polyketides Aurasperone A and Fonsecinone A. Experimental data ((13)C NMR chemical shifts and ...
Combined (13)C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A
(Wiley-Blackwell, 2014)
A Multi-standard Approach for GIAO 13C NMR Calculations
(American Chemical Society, 2009-12)
The influence of the reference standard employed in the calculation of 13C NMR chemical shifts was investigated over a large variety of known organic compounds, using different quantum chemistrymethods and basis sets. After ...
Cálculo eficiente tensores de apantallamiento magnético considerando efectos relativistas, mediante la teoría de los funcionales de la densidad auxiliar - GIAO
(Biblioteca Digital wdg.biblioUniversidad de Guadalajara, 2022-07-12)
Configuração absoluta e deslocamentos químicos de moléculas orgânicas por GIAO-DFT
(Universidade Federal de PernambucoUFPEBrasilPrograma de Pos Graduacao em Quimica, 2016)
Correlation Between Experimental and DFT/GIAO Computed 13C NMR Chemical Shifts. A Theoretical Study on Pentacyclic Terpenoids (fernenes)
(Elsevier Science, 2010-08)
The 13C chemical shifts of 15 pentacyclic terpenoids (fernenes) are compared to predicted 13C NMR chemical shifts obtained via empirically scaled GIAO shieldings. We report that accurate (rms error approx. 1.5 ppm) predictions ...