Density functional study for chemical reaction between Cr and Fe with sodium diethyldithiocarbamate (NaDDC)
College
College of Science
Department/Unit
Physics
Document Type
Article
Source Title
Shinku/Journal of the Vacuum Society of Japan
Volume
49
Issue
6
First Page
390
Last Page
391
Publication Date
9-18-2006
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.
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Digitial Object Identifier (DOI)
10.3131/jvsj.49.390
Recommended Citation
Setiyanto, H., Muhida, R., Kishi, T., Rahman, M., Dipojono, H. K., Diño, W. A., Matsumoto, S., & Kasai, H. (2006). Density functional study for chemical reaction between Cr and Fe with sodium diethyldithiocarbamate (NaDDC). Shinku/Journal of the Vacuum Society of Japan, 49 (6), 390-391. https://doi.org/10.3131/jvsj.49.390
Disciplines
Physics
Keywords
Transition metals; Chromium compounds; Iron compounds; Dissociation
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