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 262
- Downloads 0
Application of Snail Shell Chitosan as a Bioadsorbent in Removal of Copper (II) Ions from Wastewater
Recently, various adsorbents have been employed in removing different heavy metals from wastewater particularly those that are toxic to man. This study was therefore conducted to examine the potency of chitosan obtained...
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...
Analysis of Heavy Metal in Water used for Irrigation, Soil and Some Vegetables grown around Tin Mine Areas of Heipang District, Barkin-Ladi Local Government of Plateau State
Vegetables growing in mining areas have become a serious food safety concern because of the high levels of heavy metals always associated with mining. In this study, water used for irrigation, soil, cabbage, green pepper...
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...
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...