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

Disciplines

Physics

Keywords

Chromium; Density functionals

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