Ab-initio Study of Citrate Ion as an Oxygen-Rich Complexing Agent.

Ab-initio Study of Citrate Ion as an Oxygen-Rich Complexing Agent.

Theoretical studies on conformational analysis, geometry optimizations and frequencies for citrate at the MP2/LANL2DZ level portrait it as a promising candidate for a complexing agent for cadmium (II) ion (Cd2+) and cadmium sulfide (CdS). Natural Bond Orbital (NBO) charges, Delocalization Indices, H...

Full description

Bibliographic Details
Main Authors: Armando G Rojas-Hernandez, Aned De Leon, Rafael A Sabory-Garcia, Rafael Ramirez-Bon, Dainet Berman-Mendoza, Santos J Castillo
Format: Article
Language:English
Published: Slovenian Chemical Society 2020-03-01
Series:Acta Chimica Slovenica
Subjects:
homo/lumo surfaces
complexing agent
cds
citrate ion
Online Access:https://journals.matheo.si/index.php/ACSi/article/view/5534
Description
Summary:Theoretical studies on conformational analysis, geometry optimizations and frequencies for citrate at the MP2/LANL2DZ level portrait it as a promising candidate for a complexing agent for cadmium (II) ion (Cd2+) and cadmium sulfide (CdS). Natural Bond Orbital (NBO) charges, Delocalization Indices, HOMO/LUMO gaps and surfaces along with absolute electronegativity values were employed to analyze the interactions among the configurations obtained. The most stable structures involved the interaction between the LUMO of Cd2+/CdS and the most dense region of the HOMO of the citrate ion.
ISSN:1318-0207
1580-3155

Similar Items