Spectroscopic, quantum chemical studies, Fukui functions, in vitro antiviral activity and molecular docking of 5-chloro-N-(3-nitrophenyl) pyrazine-2-carboxamide
SHR Sebastian, MA Al-Alshaikh, AA El-Emam… - Journal of Molecular …, 2016 - Elsevier
The molecular structural parameters and vibrational frequencies of 5-chloro-N-(3-
nitrophenyl) pyrazine-2-carboxamide have been obtained using density functional theory
technique in the B3LYP approximation and CC-pVDZ (5D, 7F) basis set. Detailed vibrational
assignments of observed FT-IR and FT-Raman bands have been proposed on the basis of
potential energy distribution and most of the modes have wavenumbers in the expected
range. In the present case, the NH stretching mode is a doublet in the IR spectrum with a …
nitrophenyl) pyrazine-2-carboxamide have been obtained using density functional theory
technique in the B3LYP approximation and CC-pVDZ (5D, 7F) basis set. Detailed vibrational
assignments of observed FT-IR and FT-Raman bands have been proposed on the basis of
potential energy distribution and most of the modes have wavenumbers in the expected
range. In the present case, the NH stretching mode is a doublet in the IR spectrum with a …
以上显示的是最相近的搜索结果。 查看全部搜索结果