DFT Studies on Interaction between Lanthanum and Hydroxyamide

7th National Conference on Processing and Characterization of Materials

Pati, Anindita^1 ; Kundu, T.K.^1 ; Pal, Snehanshu^2

Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, West Bengal Kharagpur

721302, India^1

Department of Metallurgical and Materials Engineering, National Institute of Technology Rourkela, Rourkela, Odisha

769008, India^2

关键词: Chemical softness;    Coordination complex;    Highest occupied molecular orbital;    Hydroxyamide;    Interaction energies;    Lowest unoccupied molecular orbital;    Partial charge distribution;    Positively charged;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/338/1/012025/pdf
DOI  :  10.1088/1757-899X/338/1/012025

来源: IOP

【 摘 要 】

Extraction and separation of individual rare earth elements has been a challenge as they are chemically very similar. Solvent extraction is the most suitable way for extraction of rare earth elements. Acidic, basic, neutral, chelating are the major classes of extractants for solvent extraction of rare earth elements. The coordination complex of chelating extractants is very selective with positively charged metal ion. Hence they are widely used. Hydroxyamide is capable of forming chelates with metal cations. In this present study interactions of hydroxyamide ligand with lanthanum have been investigated using density functional theory (DFT). Two different functional such as raB97XD and B3LYP are applied along with 6-31+G(d,p) basis set for carbon, nitrogen, hydrogen and SDD basis set for lanthanum. Stability of formed complexes has been evaluated based on calculated interaction energies and solvation energies. Frontier orbital (highest occupied molecular orbital or HOMO and lowest unoccupied molecular orbital or LUMO) energies of the molecule have also been calculated. Electronegativity, chemical hardness, chemical softness and chemical potential are also determined for these complexes to get an idea about the reactivity. From the partial charge distribution it is seen that oxygen atoms in hydroxyamide have higher negative charge. The double bonded oxygen atom present in the hydroxyamide structure has higher electron density and so it forms bond with lanthanum but the singly bonded oxygen atom in the hydroxyamide structure is weaker donor atom and so it is less available for interaction with lanthanum.