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A DFT study on the standard electrode potentials of 2-substituted imidazoles

✍ Scribed by Tugba Tugsuz

Book ID
112185650
Publisher
John Wiley and Sons
Year
2012
Tongue
English
Weight
895 KB
Volume
113
Category
Article
ISSN
0020-7608

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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