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

被引：0

作者：

Rojas-Hernandez, Armando G. ^{[1
]}

de Leon, Aned ^{[2
]}

Sabory-Garcia, Rafael A. ^{[1
]}

Ramirez-Bon, Rafael ^{[3
]}

Berman-Mendoza, Dainet ^{[1
]}

Castillo, Santos J. ^{[1
]}

机构：

[1] Univ Sonora, Dept Invest Fis, Blvd Luis Encinas & Rosales S-N, Hermosillo, Sonora, Mexico

[2] Ctr Invest & Estudios Avanzados IPN, Unidad Queretaro, Apdo Postal 1-798, Queretaro 76001, Qro, Mexico

[3] Univ Sonora, Dept Ciencias Quim Biol, Blvd Luis Encinas & Rosales S-N, Hermosillo, Sonora, Mexico

来源：

ACTA CHIMICA SLOVENICA | 2020年 / 67卷 / 01期

关键词：

HOMO/LUMO surfaces; complexing agent; CdS; citrate ion; CHEMICAL BATH DEPOSITION;

D O I：

10.17344/acsi.2019.5534

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Theoretical studies on conformational analysis, geometry optimizations and frequencies for citrate at the MP2/LAN-L2DZ 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.

引用

页码：319 / 324

页数：6