Add to ORKGThe structure and properties of niobapyrimidinium complex were examined by density functional theory method (mpw1pw91). The effect of solvent on the structural parameters, frontier orbital energies and hyperpolarizability (tot) of this molecule has been explored. The thermodynamic properties of the title compound at different temperatures have been calculated. Also, the para-substitutions effect on the structure, frontier orbital energies, aromaticity and hyperpolarizability (tot) has been studied. Nucleus independent chemical shift (NICS) values show that these species are aromatic
A series of calculations, using time-dependent density functional theory as implemented in the Amste...
The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and H...
Density functional theory (DFT) calculations have been performed to obtain optimized geometries, vib...
ABSTRACT The structure and properties of niobapyrimidinium complex were examined by density function...
The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) 1H NMR che...
In this paper, we report a theoretical study on conformational, natural bond orbital (NBO) and nonli...
The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) H-1 and C-13 ...
The rising concerns about the Biginelli reaction are mainly attributable to the therapeutic and phar...
PubMed ID: 24220668A novel NHC complex of silver(I) ion, 1-pentamethylbenzyl-3- nbuthylbenzimidazole...
A novel NHC complex of silver(I) ion, 1-pentamethylbenzyl-3-(n)buthylbenzimidazolesilver(I)bromide, ...
Vita.Previous interpretation of the EPR spectra of the dl pseudo- D4h NbCI4(PR3)2 complexes assumed ...
B3LYP/cc-pVDZ generated the best N-(5-((4-ethylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(4-flu...
A novel NHC complex of silver(I) ion, 1-pentamethylbenzyl-3-(n)buthylbenzimidazolesilver(I)bromide, ...
The equilibrium geometries and harmonic vibrational frequencies of the. sulfonated pyridyl-imine lig...
###EgeUn###Here, we reported the photophysical studies, single-crystal X-ray crystallography, and de...
A series of calculations, using time-dependent density functional theory as implemented in the Amste...
The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and H...
Density functional theory (DFT) calculations have been performed to obtain optimized geometries, vib...
ABSTRACT The structure and properties of niobapyrimidinium complex were examined by density function...
The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) 1H NMR che...
In this paper, we report a theoretical study on conformational, natural bond orbital (NBO) and nonli...
The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) H-1 and C-13 ...
The rising concerns about the Biginelli reaction are mainly attributable to the therapeutic and phar...
PubMed ID: 24220668A novel NHC complex of silver(I) ion, 1-pentamethylbenzyl-3- nbuthylbenzimidazole...
A novel NHC complex of silver(I) ion, 1-pentamethylbenzyl-3-(n)buthylbenzimidazolesilver(I)bromide, ...
Vita.Previous interpretation of the EPR spectra of the dl pseudo- D4h NbCI4(PR3)2 complexes assumed ...
B3LYP/cc-pVDZ generated the best N-(5-((4-ethylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(4-flu...
A novel NHC complex of silver(I) ion, 1-pentamethylbenzyl-3-(n)buthylbenzimidazolesilver(I)bromide, ...
The equilibrium geometries and harmonic vibrational frequencies of the. sulfonated pyridyl-imine lig...
###EgeUn###Here, we reported the photophysical studies, single-crystal X-ray crystallography, and de...
A series of calculations, using time-dependent density functional theory as implemented in the Amste...
The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and H...
Density functional theory (DFT) calculations have been performed to obtain optimized geometries, vib...