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

• Main Authors: Setiyanto, Henry, Muhida, Rifki, Kishi, Tomoya, Rempillo, Ofelia, Rahman, Mahmudur, Dipojono, Hermawan Kresno, Diño, Wilson Agerico, Matsumoto, Shigeno, Kasai, Hideaki
• Format: text
• Published: Animo Repository 2006
• Subjects: Chromium; Density functionals; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/1241; https://animorepository.dlsu.edu.ph/context/faculty_research/article/2240/type/native/viewcontent
• Institution: De La Salle University

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. © 2006 The Japan Society of Applied Physics.