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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	319-324
Number of pages	6
Journal	Acta Chimica Slovenica
Volume	67
Issue number	1
DOIs	https://doi.org/10.17344/acsi.2019.5534
State	Published - 20 Mar 2020

Bibliographical note

Publisher Copyright:
© 2020 Slovensko Kemijsko Drustvo. All rights reserved.

Keywords

CdS
Citrate ion
Complexing agent
HOMO/LUMO surfaces

Access to Document

10.17344/acsi.2019.5534

Cite this

@article{b5c6aba3b7fd40299d8b23796eba9527,

title = "Ab-initio study of citrate ion as an oxygen-rich complexing agent",

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.",

keywords = "CdS, Citrate ion, Complexing agent, HOMO/LUMO surfaces",

author = "Rojas-Hern{\'a}ndez, {Armando G.} and Leon, {Aned de} and Sabory-Garc{\'i}a, {Rafael A.} and Rafael Ram{\'i}rez-Bon and Dainet Berman-Mendoza and Castillo, {Santos J.}",

year = "2020",

month = mar,

day = "20",

doi = "10.17344/acsi.2019.5534",

language = "Ingl{\'e}s",

volume = "67",

pages = "319--324",

journal = "Acta Chimica Slovenica",

issn = "1318-0207",

publisher = "Slovensko Kemijsko Drustvo",

number = "1",

}

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 - 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

UR - http://www.scopus.com/inward/record.url?scp=85082474256&partnerID=8YFLogxK

U2 - 10.17344/acsi.2019.5534

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

Abstract

Bibliographical note

Keywords

Access to Document

Other files and links

Fingerprint

Cite this