Considerations on DADNE Isomers – a DFT Treatment
Considerations on DADNE Isomers – a DFT Treatment
Author(s): Lemi TürkerSubject(s): Social Sciences, Education, Essay|Book Review |Scientific Life, Vocational Education, Adult Education, Higher Education , Scientific Life, Inclusive Education / Inclusion
Published by: Национално издателство за образование и наука „Аз-буки“
Keywords: DADNE; FOX-7; DADE; Explosives; DFT calculations; isomers; ions
Summary/Abstract: Isomers of diaminodinitroethylene (DADNE) are subjected to quan¬tum chemical treatment within the realm of density functional theory at the level of B3LYP/6-311++G(d,p). Mono anions and cations of them are also considered (UB3LYP/6-311++G(d,p)). The possibility of cis-trans isomerization is analyzed. Some quantum chemical properties, IR and UV-VIS spectra, some ballistic properties etc. are mentioned.
Journal: Химия. Природните науки в образованието
- Issue Year: 28/2019
- Issue No: 1
- Page Range: 119-140
- Page Count: 22
- Language: English
- Content File-PDF