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Quantum-chemical studies on thermodynamic feasibility of 1-methyl-2,4,5-trinitroimidazole processes

✍ Scribed by Jadhav, Pandurang M.; Sarangapani, Radhakrishnan; Ghule, Vikas D.; Prasanth, Hima; Pandey, Raj Kishore

Book ID
120515677
Publisher
Springer-Verlag
Year
2013
Tongue
English
Weight
356 KB
Volume
19
Category
Article
ISSN
1610-2940

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Ab initio and density functional studies on bonding nature of the NN bonds in 1,2,5-trinitroimidazole and 1,2,4,5-tetranitroimidazole
✍ Soo Gyeong Cho; Bang Sam Park πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 261 KB πŸ‘ 3 views

The bonding nature of the N-N bonds in 1,2,5-trinitroimidazole I and Ž . 1,2,4,5-tetranitroimidazole II was examined with various levels of ab initio and density Ž . Ž . functional DF theories. The second-order Møller᎐Plesset perturbation method MP2 with the 6-31G\*\* basis set has predicted signifi