Abstract: Chlorambucil is one of anticancer drug that has been mainly used in the treatment of cancer disease. It is an alkylating agent and can be given orally. Interaction of chlorambucil in the presence of 4-chloro butyronitrile has not been studied electrochemically. We presented the investigation of electrochemical reduction and oxidation of chlorambucil in the presence of 4-chloro butyronitrile as a nucleophile in acetone and acetonitrile using cyclic voltammetry technique. The results showed that the value of chemical reactivities (Kf) of chlorambucil in such solution system was higher than that without the presence of 4-chloro butyronitrile as a nucleophile. We found that at working potential range of 0.8 V to 1.5 V and scan rates range of 0.1 Vsec-1 to 1 Vsec-1, the values of chemical reactivity of chlorambucil in acetone and acetonitrile, in the presence and absence of 4-chloro butyronitrile were 0.2715sec-1, 0.2676 sec-1 and 0.2248 sec-1, 0.0245 sec-1, respectively. These results indicated that the values of chemical reactivity of chlorambucil can be affected by the type of solvent used. In addition, the shift of these values were influenced by the presence of another nucleophile in solution i.e. 4-chloro butyronitrile.
Abstract: Analytical chemistry in the perspective of ab initio molecular orbital calculation is introduced by investigating the chemical reaction between transition metals Cr and Fe with sodium diethyldithiocarbamate (NaDDC), a complexing agent to detect and extract Cr in human blood sample. Using density functional theory—based calculations, we determine the stable structure of the Cr-DDC and Fe-DDC complexes and obtain its dissociation energies. We found dissociation energy values of -3.24 and -2.67 eV for Cr and Fe complexes, respectively; and hence the formation of the former complex is more favorable than the formation of the latter.
Abstract: We investigate the chemical reaction between a Cr transition-metal atom and sodium diethyldithiocarbamate (NaDDC), a complexing agent used to detect and extract Cr in human blood samples. Using density-functional-theory-based calculations, we determine their stable structures of Cr(DDC)2ODDC and Cr(DDC)3 complexes and obtain their dissociation energies. We found dissociation energies of -10.66 and -3.24 eV for Cr(DDC)2ODDC and Cr(DDC)3 complexes, respectively. Hence, on the basis of dissociation energies, we have verified that the reaction of NaDDC with Cr produces Cr(DDC)2ODDC as a major product.
Abstract: Effect of inhomogeneity of spin density distribution on the o–p H2 conversion is investigated by considering the interaction between H2 and multiple-decked sandwich clusters of M(C6H6)2 (M = Mn, Fe, Co). We find that the conversion yield for H2 on Mn(C6H)2 cluster is greater than those for H2 on Fe(C6H6)2 and Co(C6H6)2 clusters. From the calculation results of spin density distribution of these systems, we find that although the local magnetic moment of Fe in the Fe(C6H6)2 cluster is the largest compared to Mn in the Mn(C6H)2 and Co in the Co(C6H6)2 clusters, the inhomogeneity of spin density distribution of H2–Fe(C6H6)2 cluster is lower than that of the H2–Mn(C6H6)2 cluster. Inhomogeneity of spin density distribution thus can be considered as an important factor to look for the best catalyst for the o–p H2 conversion.
