Biopolymers and cell. 2006; 22 (5): 363 - 374

Study of IR Spectrum of the 17β-Estradiol using Quantum-Chemical Density Functional Theory

B.F. Minaev, V.A. Minaeva

The frequency and intensity of IR absorption bands of female sex hormone, 17β-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.

Key words: 17β-estradiol, quantum-chemical density functional theory, IR spectra