Some DADNE Embedded Push-Pull Type Structures - A DFT Study
Journal Title: Earthline Journal of Chemical Sciences - Year 2019, Vol 2, Issue 1
Abstract
In the present study, some diaminodinitroethylene, (geminal (FOX-7) and cis-DADNE) embedded isomeric structures (C4H2N4O6) are considered. They are consisted of a five or a six-membered ring having DADNE moiety (linked across the amino groups of DADNE) and two exocyclic keto groups. The structures have been subjected to density functional treatment at the levels of B3LYP/6-31G(d,p) and ωB97X-D/6-31G(d,p). Some geometrical, quantum chemical, spectral and thermodynamic properties are obtained and discussed. Also bond dissociation energies for the scission of C-NO2 bonds are calculated at the level of UB3LYP/6-311++G(d,p) and found that the DADNE embedded structures have less stable C-NO2 bond as compared to FOX-7.
Authors and Affiliations
Lemi Türker
Keywords
Related Articles
- EP ID EP557774
- DOI 10.34198/ejcs.2119.123
- Views 255
- Downloads 0
Stachytarpheta indica Leaf Extract: Oral Acute Toxicity, In vitro Phytochemical and Antimicrobial Potentials
This study was designed to ascertain the safety profile as well as explore new antimicrobial agents from the methanol leaf extract of Stachytarpheta indica. The methanol extract was prepared and screened for its phytoche...
Some DADNE Embedded Push-Pull Type Structures - A DFT Study
In the present study, some diaminodinitroethylene, (geminal (FOX-7) and cis-DADNE) embedded isomeric structures (C4H2N4O6) are considered. They are consisted of a five or a six-membered ring having DADNE moiety (linked a...
Enhancement of Thermoelectric Properties of P3HT by Addition of Carbon Nanotubes
In this paper, the enhancement in the thermoelectric properties of the organic semiconducting material, poly(3-hexylthiophene) (P3HT) by addition of carbon nanotubes (CNTs), have been studied for applications in the rene...
Contemplation on Alizarin Blue - A DFT Treatment
Primarily Alizarin blue is an important acid-base indicator, exhibiting color change at different pH values in the acid and also base ranges. It is also used as microbiological staining agent. It is in theory capable of...
Determination of the Effect of Chalcogen Replacement on the Interaction Site and Transition State of the Substituted Analogues of Formaldehyde with Aldehyde Oxidase: A Density Functional Theory Approach
Aldehyde oxidase (AO) enzyme is known to oxidize aldehydes. One of the aldehydes, formaldehyde, is known to inhibit xanthine oxidase as it turns over. However, there is no reported data whether it behaves the same when i...