Biopolym. Cell. 2006; 22(5):363-374.
http://dx.doi.org/10.7124/bc.000744
Molecular Biophysics
Study of IR spectrum of the 17β-estradiol using quantum-chemical density functional theory
1Minaev B. F., 2Minaeva V. A.
  1. Cherkasy State Technological University
    460, Shevchenko Blvd., Cherkassy, Ukraine, 18006
  2. B. Khmelnyckyy Cherkasy National University
    81, Shevchenko Blvd., Cherkassy, Ukraine, 18031

Abstract

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.
Keywords: 17β-estradiol, quantum-chemical density functional theory, IR spectra
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References

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