A hybrid quantum mechanical and empirical model for the prediction of isotropic<sup>13</sup>C shielding constants of organic molecules

Giesen, David J.; Zumbulyadis, Nicholas

doi:10.1039/b206245c

Cited by 59 publications

(89 citation statements)

References 62 publications

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“…Even for the second row elements the omission of the relativistic effects introduces errors to the NMR parameter values comparable to the errors of other approximations (10,18,24,(55)(56)(57). For the molecule containing a heavy atom these effects become substantial for the NMR parameters concerning not only the heavy nucleus itself but also the nuclei of atoms directly bonded to the heavy atom (18,(54)(55)(56)(57)(58)(59)(60)(61)(62)(63). This effect has been known for a long time as ''the heavy atom effect.''…”

Section: Theoretical Modeling Of 13 C Nmr Chemical Shifts 295mentioning

confidence: 96%

“…The exact calculations of molecular properties demand taking into account the relativistic effects (2,7,8,18,40,(54)(55)(56)(57)(58)(59)(60)(61)(62)(63). Even for the second row elements the omission of the relativistic effects introduces errors to the NMR parameter values comparable to the errors of other approximations (10,18,24,(55)(56)(57).…”

Section: Theoretical Modeling Of 13 C Nmr Chemical Shifts 295mentioning

confidence: 98%

“…Fortunately, it has been convincingly shown that the situation is not so bad, and that theoretical calculations can provide quite reliable NMR parameter values. Already now they can be very helpful in physicochemical studies, provided, however, that some rules are preserved during the theoretical calculations and during the experiment/theory confrontation (7)(8)(9)(10)(11)(12)(13)(14)(15)(18)(19)(20)(21)(22)(23)(24)(25). The appropriate detailed recommendations ensuring the effectiveness of all the procedure are formulated, discussed, and illustrated with some examples in section V of this article, and then summarized in section VI.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical modeling of ¹³C NMR chemical shifts—How to use the calculation results

Gryff‐Keller¹

2011

Concepts Magnetic Resonance

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Owing to wide accessibility of the general utility quantum chemistry programs, theoretical calculations of spectral parameters defining NMR spectra have become relatively easy for medium size molecules. This new and powerful tool allows investigators to perform much deeper interpretation of the NMR data and gain new information valuable for structural chemistry studies. It is usually realized and well understood that theoretical calculations of NMR parameters, as for any quantum mechanical calculations, have several limitations, difficult to overcome, and that the accuracy of calculation results is strongly dependent on the theoretical method applied. On the other hand, it is less commonly recognized that the effectiveness of all the combined calculational/spectroscopic approach depends meaningfully on the method of comparison of the experimental and theoretical data as well. This article is addressed primarily to experimental chemists who use in their everyday work 13 C NMR spectroscopy to solve various structural and physicochemical problems. After recalling some basic concepts concerning NMR parameters and their calculations, some suggestions concerning the rational choice of the calculational method and the experiment/theory comparison method are formulated. To support these recommendations and convince the reader of their utility, several practical examples are presented in the text. All these concepts reflect the author's beliefs which, albeit well-grounded, by no means should be treated as indispensable truths; they are rather worth considering as hints about how to solve various practical dilemmas.

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Section: Theoretical Modeling Of 13 C Nmr Chemical Shifts 295mentioning

confidence: 96%

Section: Theoretical Modeling Of 13 C Nmr Chemical Shifts 295mentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

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Theoretical modeling of ¹³C NMR chemical shifts—How to use the calculation results

Gryff‐Keller¹

2011

Concepts Magnetic Resonance

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“…') as proposed by Chesnut [20] and performed recently in Refs. [21][22][23][24][25][26][27][28]. Such correction allows one to predict the ' 'exact' ' value of the corresponding property just performing calculations for the molecule of interest and applying obtained scaling factors (intercepts and slopes) from Tables 1-3. As could be seen from Table 2).…”

Section: Theorymentioning

confidence: 99%

Novel physically adapted STO^##‐3G basis sets. Efficiency for prediction of second‐order electric and magnetic properties of aromatic hydrocarbons

Voronkov

Rossikhin

Okovytyy

et al. 2011

Int J of Quantum Chemistry

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“…The computed chemical shifts were scaled down by the linear regression method for neglecting the systematic errors [20][21][22][23][24][25]. The empirically scaling was carried out by following equation…”

Section: Nmr Spectral Analysismentioning

confidence: 99%

Structural Properties and Biological Prediction of ({[(1E)-3-(1H-Imidazol-1-yl)-1-phenylpropylidene] amino}oxy)(4-methylphenyl)methanone: An In Silico Approach

Almutairi

Manimaran²,

Joe³

et al. 2015

Symmetry

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Bioactive molecules are playing essential role in the field of drug discovery and various pharmaceutical applications. Vibrational spectral investigations of the anti-Candidahave been recorded and analyzed to understand its structural geometry, inter-and intra-molecular interactions. The equilibrium geometry, harmonic vibrational wavenumber, natural bond orbital (NBO) and Frontier orbital energy analyses have been carried out with the help of density functional theory with B3LYP/6-311++G(d,p) level of theory. The detailed vibrational assignments for the title molecule were performed on the basis of potential energy distribution analysis in order to unambiguously predict its modes. The calculated wavenumbers had good agreement with the experimental values. NBO analysis has confirmed the intramolecular charge transfer interactions. The predicted docking binding energy gave insight into the possible biological activity of the title molecule.

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A hybrid quantum mechanical and empirical model for the prediction of isotropic¹³C shielding constants of organic molecules

Cited by 59 publications

References 62 publications

Theoretical modeling of ¹³C NMR chemical shifts—How to use the calculation results

Theoretical modeling of ¹³C NMR chemical shifts—How to use the calculation results

Novel physically adapted STO^##‐3G basis sets. Efficiency for prediction of second‐order electric and magnetic properties of aromatic hydrocarbons

Structural Properties and Biological Prediction of ({[(1E)-3-(1H-Imidazol-1-yl)-1-phenylpropylidene] amino}oxy)(4-methylphenyl)methanone: An In Silico Approach

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A hybrid quantum mechanical and empirical model for the prediction of isotropic13C shielding constants of organic molecules

Cited by 59 publications

References 62 publications

Theoretical modeling of 13C NMR chemical shifts—How to use the calculation results

Theoretical modeling of 13C NMR chemical shifts—How to use the calculation results

Novel physically adapted STO##‐3G basis sets. Efficiency for prediction of second‐order electric and magnetic properties of aromatic hydrocarbons

Structural Properties and Biological Prediction of ({[(1E)-3-(1H-Imidazol-1-yl)-1-phenylpropylidene] amino}oxy)(4-methylphenyl)methanone: An In Silico Approach

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A hybrid quantum mechanical and empirical model for the prediction of isotropic¹³C shielding constants of organic molecules

Theoretical modeling of ¹³C NMR chemical shifts—How to use the calculation results

Theoretical modeling of ¹³C NMR chemical shifts—How to use the calculation results

Novel physically adapted STO^##‐3G basis sets. Efficiency for prediction of second‐order electric and magnetic properties of aromatic hydrocarbons