Abstract
Abstract Synthesis of bis‐derivatives of dithiocarbamatic structures was carried out with the use of some initial primary diamines in interactiing with carbon bisulfide (CS2) in the alkaline medium. Thus, the observance of various temperature modes results in different reaction products. In the present work, quantum chemical calculation was performed by the density functional theory (DFT) method in approximating B3LYP with the basic set LanL2DZ of modeling systems C2H4(NH2)2 + 2CS2 + 2KOH and C2H4(NH2)2 + CS2 + 2CH3COOH. As a result of the calculations, it has been established that ethylenediamine (EDA) does not interact directly with carbon bisulfide. This interaction occurs in the first case with two molecules of CS2 after the formation of an intermediate particle (chelating complex between bidentate ligands ethylenediamine with two molecules of potassium hydroxide, which promotes a separation of a proton from an amino group) and in the second case with one molecule of CS2 with rising of temperature, corresponding to the cis‐isomer EDA and its complexation with two molecules of an acetic acid. © 2006 Wiley Periodicals, Inc. J Quantum Chem, 2006