Open AccessDinitrohydrazines and Interaction of Them with Some Group-II Metals - DFT Treatment
Author(s) -
Lemi Türker
Publication year - 2022
Publication title -
earthline journal of chemical sciences
Language(s) - English
Resource type - Journals
ISSN - 2581-9003
DOI - 10.34198/ejcs.7222.115126
Subject(s) - geminal , vicinal , beryllium , density functional theory , magnesium , chemistry , computational chemistry , group (periodic table) , basis set , decomposition , inorganic chemistry , stereochemistry , organic chemistry
Dinitrohydrazines and interaction of them with some group-II metals have been considered within the restrictions of density functional theory and the basis set applied (B3LYP/6-311++G(d,p)). Dinitrohydrazine has two isomers as geminal and vicinal. The calculations reveal that both of them are structurally stable. The vicinal form electronically is more stable and thermo chemically more favorable than the other isomer. The beryllium magnesium and calcium (1:1) composites of them are considered. The results indicate that only the beryllium composites (geminal and vicinal) are structurally intact while the others undergo decomposition due to reductive cleavage by the metals. The decompositions occurred exhibit variations from one composite to the other.