TY - JOUR
T1 - Ab-initio Study of Citrate Ion as an Oxygen-Rich Complexing Agent
AU - Rojas-Hernandez, Armando G
AU - Leon, Aned de
AU - Sabory-Garcia, Rafael A
AU - Ramirez-Bon, Rafael
AU - Berman-Mendoza, Dainet
AU - Castillo, Santos J
PY - 2020/3
Y1 - 2020/3
N2 - 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.
AB - 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.
M3 - Artículo
C2 - 33558934
SN - 1318-0207
VL - 67
SP - 319
EP - 324
JO - Acta Chimica Slovenica
JF - Acta Chimica Slovenica
IS - 1
ER -