Earthline Journal of Chemical Sciences https://earthlinepublishers.com/index.php/ejcs <p style="text-align: justify;">The Earthline Journal of Chemical Sciences (e-ISSN: 2581-9003) (CODEN: EJCSB4) is a peer-reviewed international journal devoted to publishing original research articles, review articles as well as short reports containing substantial contributions in any direction of Chemical Sciences. The major areas covered by the journal include, but are not limited to, the following:&nbsp;Agricultural Chemistry, Analytical Chemistry, Biochemistry, Catalysis, Clinical Chemistry, Corrosion Chemistry, Environmental Chemistry, Food Chemistry, Green Chemistry, Industrial Chemistry, Inorganic Chemistry, Materials Chemistry, Molecular Chemistry, Organic Chemistry, Petrochemistry, Pharmaceutical Chemistry, Physical Chemistry, Phytochemistry, Polymer Chemistry, Structural Chemistry, Supramolecular Chemistry. Articles based on Chemical Engineering, Mathematical Chemistry and Chemical Education are also welcome.&nbsp;</p> en-US <p><img src="/public/site/images/ejcs/88x311.png"><br>This work is licensed under a <a href="http://creativecommons.org/licenses/by/4.0/" rel="license">Creative Commons Attribution 4.0 International License</a>.</p> ejcs@earthlinepublishers.com (D. Kavitha) editor@earthlinepublishers.com (K. Jhansi Rani) OJS 3.1.2.1 http://blogs.law.harvard.edu/tech/rss 60 Some Diazodinitrophenol Isomers - A DFT Treatment https://earthlinepublishers.com/index.php/ejcs/article/view/363 <p>The present study considers a series of diazodinitrophenol isomers within the constraints of density functional theory at the level of B3LYP/311++G(d,p). One of the isomers in the series is known as DDNP which is a primary explosive material. Presently various dinitro substituted benzoxadiazol (bicyclic) and 2-diazo-1-oxide (azide) isomers analogous to DDNP have been focus of investigation. In all the cases the azide isomers have been found to be more stable electronically than the bicyclic counterparts. Various properties of them including quantum chemical ones are harvested, compared and discussed. Also NICS(0) values are obtained for the ring(s) and the local aromaticity values are discussed.</p> Lemi Türker Copyright (c) https://earthlinepublishers.com/index.php/ejcs/article/view/363 Thu, 29 Jul 2021 00:00:00 +0000