AIM and ELF bonding analyses of M–O and M–N (Metal= Ba, Y, Zr) in metal–complexes using DFT approach / Nor Ain Fathihah Abdullah, Sharizal Hasan and Lee Sin Ang

• Main Authors: Abdullah, Nor Ain Fathihah, Hasan, Sharizal, Lee, Sin Ang
• Format: Article
• Language: English
• Published: Faculty of Applied Science 2021
• Subjects: Descriptive and experimental mechanics; Mathematical physics
• Online Access: http://ir.uitm.edu.my/id/eprint/47043/1/47043.pdf; http://ir.uitm.edu.my/id/eprint/47043/
• Institution: Universiti Teknologi Mara

The molecular interaction between the chelating agents of citric acid (CA), ethylenediaminetetraacetic acid (EDTA), and triethylenetetraamine (TETA) with metals (M = Ba, Y, and Zr) were studied using Density Functional Theory (DFT) method. This study aims to determine the type of bonding between M–O...