2011
DOI: 10.1007/s11771-011-0699-1
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Simulation of 13C NMR chemical shifts of carbinol carbon atoms using quantitative structure-spectrum relationships

Abstract: A quantitative structure−spectrum relationship (QSSR) model was developed to simulate 13 C nuclear magnetic resonance (NMR) spectra of carbinol carbon atoms for 55 alcohols. The proposed model, using multiple linear regression, contained four descriptors solely extracted from the molecular structure of compounds. The statistical results of the final model show that R 2 = 0.982 4 and S=0.869 8 (where R is the correlation coefficient and S is the standard deviation). To test its predictive ability, the model was… Show more

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Cited by 7 publications
(3 citation statements)
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“…When the group is a single atom, its group electro-negativity is Pauling electro-negativity of this atom. For a group with more than two levels, all the atoms or groups attached to “anchor atom” are weighted equally, which can be expressed as follows [ 22 ].…”
Section: Methodsmentioning
confidence: 99%
“…When the group is a single atom, its group electro-negativity is Pauling electro-negativity of this atom. For a group with more than two levels, all the atoms or groups attached to “anchor atom” are weighted equally, which can be expressed as follows [ 22 ].…”
Section: Methodsmentioning
confidence: 99%
“…1 H NMR spectrum (CDCl 3 ), δ, ppm: 4.62-4.72 m (2H, CH 2 ), 5.17 d (1H, CH, J 2.0 Hz), 5.72-5.75 m (1H, CH), 6.00 s (1H, CHCl 2 ), 6.01 s (1H, CHCl 2 ), 6.03 s (1H, CHCl 2 ), 6.23 s (1H, CHCl 2 ). 13…”
Section: Cis-245-tris[3-(dichloroacetyloxy)phenyl]-45dihydro-1h-imidazole (6a)mentioning
confidence: 99%
“…phenyl , J 9.1 Hz), 7.11 d (2H, CH phenyl , J 9.1 Hz) 13. C NMR spectrum (CDCl 3 ), δ, ppm: 55.87, 64.21, 114.68, 121.59, 143.66, 157.89, 163.49.…”
mentioning
confidence: 99%