TY - JOUR
T1 - Ab-initio study of citrate ion as an oxygen-rich complexing agent
AU - Rojas-Hernández, Armando G.
AU - Leon, Aned de
AU - Sabory-García, Rafael A.
AU - Ramírez-Bon, Rafael
AU - Berman-Mendoza, Dainet
AU - Castillo, Santos J.
PY - 2020/3/20
Y1 - 2020/3/20
N2 - © 2020 Slovensko Kemijsko Drustvo. All rights reserved. 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 - © 2020 Slovensko Kemijsko Drustvo. All rights reserved. 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.
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U2 - 10.17344/acsi.2019.5534
DO - 10.17344/acsi.2019.5534
M3 - Article
SP - 319
EP - 324
JO - Acta Chimica Slovenica
JF - Acta Chimica Slovenica
SN - 1318-0207
ER -