An effcient, yet accurate, computational protocol for predicting nitrogen NMR chemical shifts based on density functional theory and the gauge-including atomic orbital approach has been proposed. A database of small and relatively rigid compounds containing nitrogen atoms was compiled. Scaling factors for the linear correlation between experimental 15N chemical shifts and calculated isotropic shielding constants have been systematically investigated with seven different levels of theory in both chloroform and dimethyl sulfoxide, two commonly used solvents for NMR experiments. The best method yields a root-mean-square deviation of about 5.30 ppm and 7.00 ppm in CHCl3 and DMSO, respectively. Moreover, another set of scaling factors for -NH2 c...
Nuclear magnetic resonance (NMR) has become one of the most widely used techniques to provide struct...
The purpose of this paper is to convince practitioners of (1)H NMR spectroscopy to consider simple q...
The NMR shieldings in molecular environments of various magnetic nuclei from the first, second and t...
The prediction of nuclear magnetic resonance (NMR) shielding parameters for the N atom represents a ...
Abstract When using nuclear magnetic resonance (NMR) to assist in chemical identification in complex...
11B nuclear magnetic resonance (NMR) spectroscopy is a useful tool for studies of boron-containing c...
The performance of the SAOP potential for the calculation of NMR chemical shifts was evaluated. SAOP...
The evaluation of the NMR chemical shift tensor has been implemented at the semiempirical MNDO level...
© 2020 Wiley Periodicals LLC A systematic benchmark study of phosphorus and fluorine nuclear magneti...
© 2019 American Chemical Society. 11B nuclear magnetic resonance (NMR) spectroscopy is a useful tool...
Gauge including atomic orbitals (GIAO)1H NMR chemical shift calculations have been performed for 66 ...
A quantum-chemistry based protocol, termed MOSS-DFT, is presented for the prediction of <sup>13</sup...
Nuclear magnetic resonance (NMR) chemical shifts play a large role in the structuralcharacterization...
Calculation of solution-state NMR parameters, including chemical shift values and scalar coupling co...
We report the evaluation of density-functional-theory (DFT) based procedures for predicting 19F NMR ...
Nuclear magnetic resonance (NMR) has become one of the most widely used techniques to provide struct...
The purpose of this paper is to convince practitioners of (1)H NMR spectroscopy to consider simple q...
The NMR shieldings in molecular environments of various magnetic nuclei from the first, second and t...
The prediction of nuclear magnetic resonance (NMR) shielding parameters for the N atom represents a ...
Abstract When using nuclear magnetic resonance (NMR) to assist in chemical identification in complex...
11B nuclear magnetic resonance (NMR) spectroscopy is a useful tool for studies of boron-containing c...
The performance of the SAOP potential for the calculation of NMR chemical shifts was evaluated. SAOP...
The evaluation of the NMR chemical shift tensor has been implemented at the semiempirical MNDO level...
© 2020 Wiley Periodicals LLC A systematic benchmark study of phosphorus and fluorine nuclear magneti...
© 2019 American Chemical Society. 11B nuclear magnetic resonance (NMR) spectroscopy is a useful tool...
Gauge including atomic orbitals (GIAO)1H NMR chemical shift calculations have been performed for 66 ...
A quantum-chemistry based protocol, termed MOSS-DFT, is presented for the prediction of <sup>13</sup...
Nuclear magnetic resonance (NMR) chemical shifts play a large role in the structuralcharacterization...
Calculation of solution-state NMR parameters, including chemical shift values and scalar coupling co...
We report the evaluation of density-functional-theory (DFT) based procedures for predicting 19F NMR ...
Nuclear magnetic resonance (NMR) has become one of the most widely used techniques to provide struct...
The purpose of this paper is to convince practitioners of (1)H NMR spectroscopy to consider simple q...
The NMR shieldings in molecular environments of various magnetic nuclei from the first, second and t...