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> Earthline Publishers, Madanambedu, Chittoor, Andhra Pradesh, India en-US Earthline Journal of Chemical Sciences 2581-9003 <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> Interaction of TATP with Some Group II Metals - A DFT Treatment https://earthlinepublishers.com/index.php/ejcs/article/view/409 <p>Triacetonetriperoxide (TATP) is a very sensitive organic peroxide type explosive which attracts the attention of terrorist groups due to its easy synthesis. The present density functional treatment considers the interaction of TATP molecule with certain group II metals at the level of B3LYP/6-311+G(d,p). Composite systems of TATP and Be, 2Be, Mg and Ca have been considered. Although, in the case of beryllium composites TATP molecule remains intact, in its Mg and Ca composites the rupture of the ring (even in 1:1 composite) occurs. Certain structural, electronic, quantum chemical and some spectral properties of the composites have been obtained and discussed.</p> Lemi Türker Copyright (c) 2021-10-13 2021-10-13 7 1 1 16 10.34198/ejcs.7122.116