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P II.2 - P II.2 Preliminary data for a study on the relationship between structure and genotoxicity of progestins

✍ Scribed by Giovanni Brambilla; Antonietta Martelli


Book ID
114071554
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
110 KB
Volume
379
Category
Article
ISSN
0027-5107

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## Abstract Density functional theory (DFT) calculations at the B3LYP/aug‐cc‐pVDZ level have been carried out to study the geometry and electronic structures, stability, sensitivity and band gap of the possible isomers of aminonitropyrazole‐2‐oxides. Kamlet‐Jacob equations were used to determine th