Isomers of trans-1,4-Dinitroglycoluril(trans-DINGU) and their 1,3-tautomers are considered within the constraints of B3LYP/6-31ttG(d,p) and B3LYP/CC-PVTZ levels of DFT calculations. Additionally, the interactions of t...Isomers of trans-1,4-Dinitroglycoluril(trans-DINGU) and their 1,3-tautomers are considered within the constraints of B3LYP/6-31ttG(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 two of the three isomers undergo C — H bond cleavage as the result of interaction with proton in vacuum. The total energies, some structural properties, the calculated IR and UV spectra are discussed.展开更多
文摘Isomers of trans-1,4-Dinitroglycoluril(trans-DINGU) and their 1,3-tautomers are considered within the constraints of B3LYP/6-31ttG(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 two of the three isomers undergo C — H bond cleavage as the result of interaction with proton in vacuum. The total energies, some structural properties, the calculated IR and UV spectra are discussed.
