Akademik Veri Yönetim Sistemi
Turkish Physical Society 34th International Physics Congress, Muğla, Türkiye, 5 - 09 Eylül 2018, sa.24, ss.459
Flutamide is a
chemotherapy drug which is widely used today in blocking androgen receptor and thus
in the treatment of diseases and disorders associated with the androgen production
in human body. In this study, we focused our interest on the effects of
intermolecular hydrogen bonding interactions on the vibrational spectral data
of flutamide. In this purpose, a series of DFT based calculations were
performed systematically for the stable monomer and dimer structures of the
molecule by using the B3LYP method and 6-311++G(d,p) and m-aug-cc-pvTZ basis
sets. The calculation results have indicated that flutamide can be found mainly
in two conformations at room temperature and one of them is considerably more favorable
for dimerization. In the light of the theoretical vibrational spectral data
obtained for the stable dimers of this conformer, the changes resulting from
the intermolecular interactions in the recorded IR and Raman spectra of the
molecule were elucidated.