Study of IR spectrum of the 17β-estradiol using quantum-chemical density functional theory
DOI:
https://doi.org/10.7124/bc.000744Keywords:
17β-estradiol, quantum-chemical density functional theory, IR spectraAbstract
The frequency and intensity of IR absorption bands of female sex hormone, 17?-estradiol, are calculated and assigned using density functional theory with the B3LYP/6-31G** approach. For a big number of bands such assignment is made for the first time. The frequencies and normal modes of vibrations are predicted in the low-frequency region of the IR spectrum.References
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