Isomerization of 4,6-DinitrobenzofuroxanA DFT Study

Türker, Burhan Lemi
The present study concentrates on the isomerization process of 4,6-dinitrobenzofuroxan and the monoionic forms of its bicyclic isomers. The ionic forms shed some light on the stability of those isomers in an ionizing electric field or static charging. To achieve the goals of the study, certain density functional theory (DFT) calculations have been carried out at the restricted and unrestricted levels of B3LYP using 6-31G(d) and 6-311+G(d,p) basis sets. The stabilities and some other quantum chemical properties of the isomers and the ionic forms were obtained. It was found that upon charging, the bicyclic isomers undergo ring opening of the five-membered ring to yield stable structures.


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Uyar, Tamer; Koyuncu, Zeynep; Ishida, Hatsuo; Hacaloğlu, Jale (2008-12-01)
Pyrolysis mass spectrometry (MS) analysis of aromatic amine-based naphthoxazine monomer (15-Na) and Poly15-Na has been carried out. Evaporation and degradation of the monomer are detected during the curing process while the polymerisation proceeded. The polymerisation and degradation mechanisms are proposed for 15-Na and Poly15-Na, respectively. The proposed polymerisation mechanism for naphthoxazine monomer was through the aniline units either by coupling of the radicals generated by cleavage of the side r...
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In this thesis, five benzo[c][1,2,5] thiadiazole-based conjugated polymers were synthesized. Four of them were synthesized via Stille and Suzuki coupling reactions and the remaining one was synthesized by post-polymerization. The effect of functional groups of the tip of the alkyl chain was analyzed. Moreover, thiol group and gold nanoparticle interaction on the organic solar cell efficiency for P1-SH were investigated. Electronic and optical band gaps of polymers were found as 1.85/1.81, 1.95/1.85, 1.83/1....
Chemoenzymatic Production Of Conjugated Linoleic Acid İsomers Via Vegetable Oil
Demir, Ayhan Sıtkı(2009-12-31)
Conjugated Linoleic acid (CLA) is a term which refers to a mixture of positional and geometric isomers of linoleic acid . The natural CLA resources are mainly from meat and milk products of ruminants where c9, t11-CLA is the predominant isomer. CLA has attracted considerable attention due to its physiological activities, such as the reduction of cancer incidence , a decrease in body fat content , profitable effects on atherosclerosis , and improvement of immune system . CLA can be chemically synthesized by ...
Cyclization of RGD Peptides by Suzuki-Miyaura Cross-Coupling
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Halogenated L- or D-tryptophan obtained by biocatalytic halogenation was incorporated into RGD peptides together with a variety of alkyl or aryl boronic acids. Suzuki-Miyaura cross-coupling either in solution or on-resin results in side chain-to-tail-cyclized RGD peptides, for example, with biaryl moieties, providing a new dimension of structure-activity relationships. An array of RGD peptides differing in macrocycle size, the presence of D-amino acid, N-methylation, or connectivity between the indole moiet...
Isoquinolinedione-urea hybrids: Synthesis, antibacterial evaluation, drug-likeness, molecular docking and DFT studies
In the present study, we applied the molecular hybridization approach to combine isoquinolinedione and urea pharmacophores in the same molecules. The hybrid compounds (IU1-IU14) were obtained by the reaction of 2-aminohomophthalimide and an equivalent amount of various isocyanate derivatives. After confirming the chemical structures and evaluating drug-likeness properties, the synthesized compounds were examined for their antibacterial activities against a wide range of bacteria. The compounds possessing li...
Citation Formats
B. L. Türker, “Isomerization of 4,6-DinitrobenzofuroxanA DFT Study,” JOURNAL OF ENERGETIC MATERIALS, pp. 127–149, 2011, Accessed: 00, 2020. [Online]. Available: