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Investigations of structural, spectral (IR, 1H‑, 9F‑, 11B‑, 13C‑, 15 N‑, 17O‑NMR) and anticancer properties of 5FU@B12N12 complexes
(2021)
B12N12 nanocage was selected as a drug carrier for 5-fluorouracil (5FU). Both compounds were optimized B3LYP/6–
31 + G(d) level in the water. Electrophilic/nucleophilic attack regions and the appropriate interaction sites ...
Scale factor database for the vibration frequencies calculated in M06-2X, one of the DFT methods
(2021)
Vibrational scale factors were determined for the M06-2X method. The calculated scale factors were supported
statistically. The main objective is to determine the concordance between frequencies. Descriptive statistics ...