2018
DOI: 10.1002/mrc.4721
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GIAO‐DFT calculation of 15N NMR chemical shifts of Schiff bases: Accuracy factors and protonation effects

Abstract: N NMR chemical shifts in the representative series of Schiff bases together with their protonated forms have been calculated at the density functional theory level in comparison with available experiment. A number of functionals and basis sets have been tested in terms of a better agreement with experiment. Complimentary to gas phase results, 2 solvation models, namely, a classical Tomasi's polarizable continuum model (PCM) and that in combination with an explicit inclusion of one molecule of solvent into calc… Show more

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Cited by 8 publications
(13 citation statements)
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“…As an example of the latter, shown in Figure are the intermolecular complexes of several pyrazines with one molecule of dimethyl sulfoxide in the IEF‐PCM medium 23 – 30 studied by Semenov et al (for details, see original publication). Another illustrative example is the intermolecular cluster of five molecules of nitrometane 31 studied by the same authors, which is widely used for NMR referencing. The structure of this cluster for the mostly computationally achievable five molecules of nitromethane in the IEF‐PCM continuum optimized at the KT3/pcS‐3 level is shown in Figure .…”
Section: Theoretical Methods and Accuracy Factorsmentioning
confidence: 99%
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“…As an example of the latter, shown in Figure are the intermolecular complexes of several pyrazines with one molecule of dimethyl sulfoxide in the IEF‐PCM medium 23 – 30 studied by Semenov et al (for details, see original publication). Another illustrative example is the intermolecular cluster of five molecules of nitrometane 31 studied by the same authors, which is widely used for NMR referencing. The structure of this cluster for the mostly computationally achievable five molecules of nitromethane in the IEF‐PCM continuum optimized at the KT3/pcS‐3 level is shown in Figure .…”
Section: Theoretical Methods and Accuracy Factorsmentioning
confidence: 99%
“…Salient interatomic distances are given in Angstroms. Reproduced from Semenov et al with the permission of John Wiley and Sons…”
Section: Theoretical Methods and Accuracy Factorsmentioning
confidence: 99%
See 1 more Smart Citation
“…Different LDBS schemes were systematically employed for the calculation of NMR parameters at the DFT and non-empirical levels of theory in a number of recent publications by Rusakov et al [ 68 , 69 , 70 , 71 , 72 , 73 , 74 , 75 , 76 , 77 , 78 , 79 ] and Semenov et al [ 80 , 81 , 82 , 83 , 84 , 85 ], as well as in numerous publications by different authors, which are not cited herewith in full in view of their multiplicity.…”
Section: Theoretical Backgroundmentioning
confidence: 99%
“…Interesting to note, the ongoing from the double zeta cc-pVDZ to the triple zeta cc-pVTZ basis set did not improve in general the quality of the correlations established in that paper [151], as can be seen in the values of RMSD given in the table. (82), sophorose (83), nigerose (84), laminaribiose (85), maltose (86), cellobiose (87), isomaltose (88), and gentiobiose (89). R 1 and R 2 stand for H and OH (or either OH and H) in different anomers.…”
Section: Glcn6smentioning
confidence: 99%