Abstract: GIAO HF calculations with symmetry retaining variations of selected CH or CC distances in a large range but constant retention of other geometric parameters have been performed for 10 molecules using the 6-31G * basis set (set A) and for a larger set of 18 molecules 1 to 18 in the 6-311G * basis set (set B). The graphical representations for calculated 1H NMR shifts in dependence on CH or CC bond lengths variations are mostly linear or slightly curved and show no ex-treme values in the range studied. The slopes are generally positive, i. e. an elongation of distances leads to low field shifts because of reduction of the density of shielding electrons in the varied bonds. The slopes of regression lines may be classi-fied for CH bon...
Some calculations of the [13]C and [15]N shielding constant are carried out using CNDO/S and INDO/S ...
The 1H NMR spectra of 1-halonaphthalenes were recorded and assigned. These data together with the kn...
Ab initio calculations at the Hartree-Fock level with full-geometry optimization using the 6-31G(d) ...
The influence of the calculation method in mimicking experimental 13C NMR chemical shifts of 15 low-...
Geometry optimization and GIAO (gauge including atomic orbitals) 13C NMR chemical shift calculations...
Gauge including atomic orbitals (GIAO)1H NMR chemical shift calculations have been performed for 66 ...
High-resolution gas phase measurements of H-1 NMR spectra at 400 MHz and atmospheric pressure of sev...
The influence of the reference standard employed in the calculation of 13C NMR chemical shifts was i...
The 13C and 1H Chemical shift values computed at HF, BLYP and B3LYP/6-311G(d,p) levels of theory, fo...
The C-13 and H-1 chemical shift values computed at HF, BLYP and B3LYP/6-311G(d,p) levels of theory, ...
The 1H NMR spectra of 24 compounds containing the ester group are given and assigned. These data wer...
Computational NMR has been used to assign the structure of numerous organic compounds, but limitatio...
The purpose of this paper is to convince practitioners of (1)H NMR spectroscopy to consider simple q...
Gauge including atomic orbitals (GIAO) <sup>1</sup>H NMR chemical shift calculations have been perfo...
Geometric optimization and gauge including atomic orbital (GIAO). (1)H and (13)C NMR chemical shift ...
Some calculations of the [13]C and [15]N shielding constant are carried out using CNDO/S and INDO/S ...
The 1H NMR spectra of 1-halonaphthalenes were recorded and assigned. These data together with the kn...
Ab initio calculations at the Hartree-Fock level with full-geometry optimization using the 6-31G(d) ...
The influence of the calculation method in mimicking experimental 13C NMR chemical shifts of 15 low-...
Geometry optimization and GIAO (gauge including atomic orbitals) 13C NMR chemical shift calculations...
Gauge including atomic orbitals (GIAO)1H NMR chemical shift calculations have been performed for 66 ...
High-resolution gas phase measurements of H-1 NMR spectra at 400 MHz and atmospheric pressure of sev...
The influence of the reference standard employed in the calculation of 13C NMR chemical shifts was i...
The 13C and 1H Chemical shift values computed at HF, BLYP and B3LYP/6-311G(d,p) levels of theory, fo...
The C-13 and H-1 chemical shift values computed at HF, BLYP and B3LYP/6-311G(d,p) levels of theory, ...
The 1H NMR spectra of 24 compounds containing the ester group are given and assigned. These data wer...
Computational NMR has been used to assign the structure of numerous organic compounds, but limitatio...
The purpose of this paper is to convince practitioners of (1)H NMR spectroscopy to consider simple q...
Gauge including atomic orbitals (GIAO) <sup>1</sup>H NMR chemical shift calculations have been perfo...
Geometric optimization and gauge including atomic orbital (GIAO). (1)H and (13)C NMR chemical shift ...
Some calculations of the [13]C and [15]N shielding constant are carried out using CNDO/S and INDO/S ...
The 1H NMR spectra of 1-halonaphthalenes were recorded and assigned. These data together with the kn...
Ab initio calculations at the Hartree-Fock level with full-geometry optimization using the 6-31G(d) ...