First-principles calculations for chemical reaction between sodium diethyldithiocarbamate and transition-metal (Cr) atom to produce Cr(DDC) 3 and Cr(DDC)2ODDC
College
College of Science
Department/Unit
Physics
Document Type
Article
Source Title
Japanese Journal of Applied Physics, Part 2: Letters
Volume
45
Issue
37-41
Publication Date
10-1-2006
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. © 2006 The Japan Society of Applied Physics.
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Digitial Object Identifier (DOI)
10.1143/JJAP.45.L1103
Recommended Citation
Setiyanto, H., Muhida, R., Kishi, T., Rempillo, O., Rahman, M., Dipojono, H., Diño, W. A., Matsumoto, S., & Kasai, H. (2006). First-principles calculations for chemical reaction between sodium diethyldithiocarbamate and transition-metal (Cr) atom to produce Cr(DDC) 3 and Cr(DDC)2ODDC. Japanese Journal of Applied Physics, Part 2: Letters, 45 (37-41) https://doi.org/10.1143/JJAP.45.L1103
Disciplines
Physics
Keywords
Chromium; Density functionals
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