First-principles calculations for chemical reaction between sodium diethyldithiocarbamate and transition-metal (Cr) atom to produce Cr(DDC)3 and Cr(DDC)2ODDC

We investigate the chemical reaction between a Cr transition-metal atom and sodium diethyldithiocarbarnate (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)(2)ODDC and Cr(DDC)(3) complexes and obtain their dissociation energies. W e found dissociation energies of -10.66 and -3.24 eV for Cr(DDC)(2)ODDC 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)(2)ODDC as a major product.