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DFT study on the structure and explosive properties of nitropyrazoles

✍ Scribed by Ravi, P.; Gore, Girish M.; Tewari, Surya P.; Sikder, Arun K.

Book ID: 120164603
Publisher: Taylor and Francis Group
Year: 2012
Tongue: English
Weight: 142 KB
Volume: 38
Category: Article
ISSN: 0892-7022
DOI: 10.1080/08927022.2011.614242

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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