Computational studies on the anastrozole and letrozole, effective chemotherapy drugs against breast cancer

•Geometric optimization and vibrational investigation.•Calculations of chemical shift of the title compounds using DFT method.•Natural bond orbital analysis of the title compounds.•Determination of global and local reactivity parameters of the title compounds.

In this paper, computational studies were carried out on anastrozole and letrozole, chemotherapy drugs used against breast cancer. Optimization and frequency calculations were performed at B3LYP/6–31G (d) basis set and vibrational frequencies were assignment. Single point calculations were performed at DFT method with a hybrid functional B3LYP/6–311G (d, p) basis set. Theoretical NMR data were obtained at DFT method with a hybrid functional B3LYP/6–311G++ (2d, p) with GIAO (Gauge-Independent Atomic Orbital). IEF-PCM method was used as solvation model. NBO calculations were performed by the same basis set and calculation method with single point calculation. Global and localized reactivity parameters; fukui indices (f) chemical hardness (η), softness (S), chemical potential (μ), electronegativity (χ) and electrophilicity index (ω) were calculated. All computational parameters were compared with the experimental results obtained from the literature.

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