Density functional study for chemical reaction between Cr and Fe with sodium diethyldithiocarbamate (NaDDC)

• Main Authors: Setiyanto, Henry, Muhida, Rifki, Kishi, Tomoya, Rahman, Md Mahmudur, Dipojono, Hermawan K., Diño, Wilson A., Matsumoto, Shigeno, Kasai, Hideaki
• Format: text
• Published: Animo Repository 2006
• Subjects: Transition metals; Chromium compounds; Iron compounds; Dissociation; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/4560
• Institution: De La Salle University

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.