Ab-initio study of citrate ion as an oxygen-rich complexing agent

Armando G. Rojas-Hernández; Aned de Leon; Rafael A. Sabory-García; Rafael Ramírez-Bon; Dainet Berman-Mendoza; Santos J. Castillo

doi:10.17344/acsi.2019.5534

Ab-initio study of citrate ion as an oxygen-rich complexing agent

Armando G. Rojas-Hernández, Aned de Leon^*, Rafael A. Sabory-García, Rafael Ramírez-Bon, Dainet Berman-Mendoza, Santos J. Castillo

^*Autor correspondiente de este trabajo

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Resumen

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.

Idioma original	Inglés
Páginas (desde-hasta)	319-324
Número de páginas	6
Publicación	Acta Chimica Slovenica
Volumen	67
N.º	1
DOI	https://doi.org/10.17344/acsi.2019.5534
Estado	Publicada - 20 mar. 2020

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abstract = "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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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 - 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.

KW - CdS

KW - Citrate ion

KW - Complexing agent

KW - HOMO/LUMO surfaces

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DO - 10.17344/acsi.2019.5534

M3 - Artículo

SN - 1318-0207

VL - 67

SP - 319

EP - 324

JO - Acta Chimica Slovenica

JF - Acta Chimica Slovenica

IS - 1

ER -

Ab-initio study of citrate ion as an oxygen-rich complexing agent

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