Trans-dinitroglycoluril isomers-A DFT treatment

2017-02-01
Türker, Burhan Lemi
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 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. (C) 2017 The Author. Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
DEFENCE TECHNOLOGY

Suggestions

Z-scheme WO3/PANI heterojunctions with enhanced photocatalytic activity under visible light: A depth experimental and DFT studies
Naciri, Y.; Hsini, A.; Bouzıanı, Asmae; Tanji, K.; El Ibrahimi, B.; Ghazzal, M.N.; Bakiz, B.; Albourine, A.; Benlhachemi, A.; Navío, J.A.; Li, H. (2022-04-01)
A WO3@PANI heterojunction photocatalyst with a various mass ratio of polyaniline to WO3 was obtained via the in situ oxidative deposition polymerization of aniline monomer in the presence of WO3 powder. The characterization of WO3@PANI composites was carried via X-ray diffraction (XRD), scanning electron microscopy (SEM-EDS), transmission electron microscopy (TEM), Fourier transform infrared spectroscopy (FT-IR), ultraviolet–visible diffuse reflection spectroscopy (DRS), X-ray photoelectron spectroscopy (XP...
Density functional theory investigation of acetylene dehydrogenation on metal exchanged ZSM-5 clusters for initial step of carbon nanotube production
Tezsevin, Ilker; FELLAH, MEHMET FERDİ; Önal, Işık (2013-11-01)
Adsorption and dehydrogenation of acetylene have been theoretically studied on [M(SiH3)(4)AlO4] and [(M-(mu-O)-M)Si6Al2O9H14] (where M = Co, Fe, Ni, and V) clusters representing ZSM-5 zeolite. Adsorption and dehydrogenation of acetylene were performed as an initial step of carbon nanotube synthesis by using Density Functional Theory calculations with utilization of B3LYP formalism. If activities of different clusters are compared, M-(mu-O)-M-ZSM5 clusters show better performance than the M-ZSM5 clusters for...
1,3-dipolar cycloaddition reactions of C-60 with 3-phenyl-phthalazinium-1-olate. A theoretical study
Türker, Burhan Lemi (2002-07-26)
1,3-Dipolar cycloaddition products of the reaction between C-60 and 1-phenyl-phthalazinium-1-olate were studied within the framework of AM1(RHF) level. The reactions involving the double bond between two hexagons and a hexagon and a pentagon, as well as the cycloaddition products followed by disrotatory (sigma)2(s) + (pi)4(s) electrocyclic ring openings were considered. Also for some of the structures calculated H-1 NMR spectra at the level of TNDO/2 method were presented.
Removal of (137)Cs from aqueous solutions using different cationic forms of a natural zeolite: clinoptilolite
Abusafa, A; Yücel, Hayrettin (2002-08-01)
Distribution coefficients of cesium on natural and cation-enriched (Na(+), K(+), NH(4)(+) and Ca(+2)) forms of clinoptilolite were measured by batch, radioactive tracer technique. The measurements were carried out for an initial cesium concentration range of 10(-6)-10(-1) mol/dm(3) and at temperatures of 25, 40, 60 and 80 degreesC. Experimental isotherms evaluated from distribution coefficients were fit to Langmuir, Freundlich and Dubinin-Radushkevich (D-R)models. Of the models tested, D-R model was found t...
Synthesis and structure elucidation of bromination products from dibromohomobenzonorbornadienes: high temperature bromination - Part 17
Kazaz, C; Dastan, A; Balcı, Metin (Wiley, 2005-01-01)
The electrophilic addition of bromine to dibromohomobenzonorbornadiene derivatives at -45 +/- 5degreesC led to the formation of the rearranged and non-rearranged tetrabromides in a ratio of 6:4. However, high-temperature bromination of the same system in CCl4 at 77degreesC produced only non-rearranged products. The formation mechanism of the isomers and the role of the substituent on the rearrangement is discussed. The structure elucidation of the isomeric tetrabromides was achieved from NMR spectral data. ...
Citation Formats
B. L. Türker, “Trans-dinitroglycoluril isomers-A DFT treatment,” DEFENCE TECHNOLOGY, pp. 6–15, 2017, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51499.