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- W2123994449 abstract "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." @default.
- W2123994449 created "2016-06-24" @default.
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- W2123994449 date "2014-03-01" @default.
- W2123994449 modified "2023-10-16" @default.
- W2123994449 title "Computational studies on the anastrozole and letrozole, effective chemotherapy drugs against breast cancer" @default.
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- W2123994449 doi "https://doi.org/10.1016/j.saa.2013.11.028" @default.
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