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11 p in a ft2/21/2023 ![]() ![]() The thermodynamic functions of the title compounds have also been computed at HF/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels of theory. The scaled theoretical wave numbers show very good agreement with the experimental values. The harmonic vibrational frequencies of the title compounds have been performed at the same level of theories. The optimized geometry has been calculated by HF and B3LYP methods withĦ-311++G(d,p) basis set. The Fourier transform infrared and Fourier transform Raman spectra of 2NB and 4NB has been recorded in the solid phase. ![]() Please use this identifier to cite or link to this item:įT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 2-nitro- and 4-nitrobenzaldehydesĬombined experimental and theoretical studies on molecular and vibrational structure of 2-nitrobenzaldehyde andĤ-nitrobenzaldehydes are reported. ![]()
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