Search results for "chemical calculations"
showing 2 items of 12 documents
Rotational spectrum of silyl chloride: hyperfine structure and equilibrium geometry
2012
The Lamb-dip technique was employed to record the rotational spectra of two isotopic species of silyl chloride, namely (28)SiH3Cl and (29)SiH3Cl, in order to investigate their hyperfine structure. High-accuracy quantum-chemical computations were employed to predict the hyperfine parameters involved and to support the experimental investigation. Analysis of the experimental spectra led to an improvement in the accuracy of the known spectroscopic constants as well as allowed us to determine additional spectroscopic parameters for the first time. Furthermore, the equilibrium structure of silyl chloride was reinvestigated using both theoretical and experimental data. The best theoretical and se…
Structure-based evaluation of the resonance interactions and effectiveness of the charge transfer in nitroamines
2011
Structural data for five nitroamines of general formula Me₂N–G–NO₂ show effectiveness of the ground-state charge transfer to be most and least efficient in N,N-dimethylnitramine and in 4-N,N-dimethylamino-β-nitrostyrene, respectively. Electron-donor power of the amino nitrogen atom in the latter compound is less than that in 4-nitro-β-N,N-dimethylaminostyrene (these two compounds are isomers). Natural population analysis shows that the charge transfer from the amino to the nitro oxygen atoms is most effective in N,N-dimethylnitramine, Me₂N–NO₂. The nitro oxygen atoms are not the only acceptors of the negative charge lost by the amino nitrogen atom. The nitro group in two substituted nitrobe…