Trans-dinitroglycoluril isomers-A DFT treatment
Isomers of trans-1,4-Dinitroglycoluril (trans-DINGU) and their 1,3-tautomers are considered within the constraints of B3LYP/6-31++G (d,p) and B3LYP/CC-PVTZ levels of DFT calculations. Additionally, the interactions of these isomers and proton in vacuum are investigated. The data have revealed that t...
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| Format: | Article |
| Language: | English |
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KeAi Communications Co., Ltd.
2017-02-01
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| Series: | Defence Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2214914716301180 |