A DFT study on the structure-property re
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P. Ravi; Girish M. Gore; Arun K. Sikder; Surya P. Tewari
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Article
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2011
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John Wiley and Sons
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English
β 978 KB
## Abstract Density functional theory (DFT) calculations at the B3LYP/augβccβpVDZ level have been carried out to study the geometry and electronic structures, stability, sensitivity and band gap of the possible isomers of aminonitropyrazoleβ2βoxides. KamletβJacob equations were used to determine th