Akademik Veri Yönetim Sistemi
TURKISH PHYSICAL SOCIETY 38 TH INTERNATIONAL PHYSICS CONGRESS, Muğla, Türkiye, 31 Ağustos - 04 Eylül 2022, ss.65
Flutamide molecule, which is defined as “Androgen hormone blocking” and used in
treatment of prostate cancer today, has a variety of pharmacological effects and finds a
wide range of usage in medicine. In the first stage of the study, the stable conformers of
flutamide, were searched through a “Potential energy surface scanning” accompanied
with geometry optimization calculations at B3LYP/6-31G(d) level of theory. Afterwards,
geometry optimization + Hessian calculations were carried out for each of the determined
conformers at higher levels of theory. The relative energies of the found five stable
conformers were determined by these systematic calculations based on HF-SCF and DFTB3LYP methods and Pople-Style and Dunning-Huzinaga style Gaussian basis sets. The
relative energies calculated with HF-SCF and DFT-B3LYP methods for these conformers
are in the ranges of 0 - 2 kcal/mol and 0 - 1.9 kcal/mol, respectively. The energy values
have also shown that the main contribution to the IR and Raman spectra of flutamide at
room temperature arises from two of these stable conformers, which are labeled here as
conf.1 and conf.2. In the study, the calculated Hessian matrices were transformed into the
corresponding force field matrices within the Scaled Quantum Mechanical Force Field
(SQM-FF) method and then they were scaled so that the refined theoretical vibrational
spectra match the corresponding observed IR and Raman spectra.