Synthesis, characterization and theoretical calculations of Cu(I) complex of trithiocyanuric acid [Cu(ttc)3]

Ximena Jaramillo-Fierro; César Zambrano; Francisco Fernández; Regino Saez-Puche; Cesar Costa; Víctor Guerrero; Silvia González

doi:10.11144/Javeriana.SC23-2.scat

Synthesis, characterization and theoretical calculations of Cu(I) complex of trithiocyanuric acid [Cu(ttc)3]

Ximena Jaramillo-Fierro^*
, César Zambrano
, Francisco Fernández
, Regino Saez-Puche
, Cesar Costa
, Víctor Guerrero
, Silvia González

^*Corresponding author for this work

Universidad Técnica Particular de Loja
Technical University of Madrid
Departamento de Parasitología, Facultad de Farmacia, Universidad Complutense de Madrid
Escuela Politecnica Nacional

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

12 Scopus citations

Abstract

A new Cu(I) complex constructed by reaction of trithiocyanuric acid (ttc) and copper(II) perchlorate hexahydrate has been successfully synthesized by a slow sedimentation method in a DMF solvent at room temperature. The molecular structure of the compound was elucidated by MALDI-TOF MS, UV-Vis and FTIR spectroscopy, DSC-TGA analysis and magnetic susceptibility measurement. The proposed structure was corroborated by a computational study carried out with the Gaussian09 R and AIMAII R programs using the RB3LYP hybrid DFT functional with both 6-31G and Alhrich-TZV basis sets. The calculated vibrational frequencies values were compared with experimental FTIR values. Photophysical properties of the synthesized complex were evaluated by UV-Visible spectroscopy and compared with computed vertical excitation obtained from TDDFT. The theoretical vibrational frequencies and the UV-Vis spectra are in good agreement with the experimental values. Additionally, the Frontier Molecular Orbitals (HOMO - LUMO) and the Molecular Electrostatic Potential of the complex was calculated using same theoretical approximation. The results showed the interaction between three coordinated ligand atoms and the Cu(I) ion.

Translated title of the contribution	Síntesis, caracterización y cálculos teóricos del complejo Cu(I) de ácido cianúrico [Cu(ttc)3]
Original language	English
Pages (from-to)	241-266
Number of pages	26
Journal	Universitas Scientiarum
Volume	23
Issue number	2
DOIs	https://doi.org/10.11144/Javeriana.SC23-2.scat
State	Published - 2018

Keywords

Complejo de coordinación
Complexo de coordenação
Coordinationcomplex
Copperperchlorate
Cálculos DFT
Cálculos DFT
DFT calculations
Perclorato de cobre
Perclorato de cobre
Trithiocyanuricacid
ácido cianúrico
ácido cianúrico

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@article{a462bc11fae145bcacbb7fd8c17af852,

title = "Synthesis, characterization and theoretical calculations of Cu(I) complex of trithiocyanuric acid [Cu(ttc)3]",

abstract = "A new Cu(I) complex constructed by reaction of trithiocyanuric acid (ttc) and copper(II) perchlorate hexahydrate has been successfully synthesized by a slow sedimentation method in a DMF solvent at room temperature. The molecular structure of the compound was elucidated by MALDI-TOF MS, UV-Vis and FTIR spectroscopy, DSC-TGA analysis and magnetic susceptibility measurement. The proposed structure was corroborated by a computational study carried out with the Gaussian09 R and AIMAII R programs using the RB3LYP hybrid DFT functional with both 6-31G and Alhrich-TZV basis sets. The calculated vibrational frequencies values were compared with experimental FTIR values. Photophysical properties of the synthesized complex were evaluated by UV-Visible spectroscopy and compared with computed vertical excitation obtained from TDDFT. The theoretical vibrational frequencies and the UV-Vis spectra are in good agreement with the experimental values. Additionally, the Frontier Molecular Orbitals (HOMO - LUMO) and the Molecular Electrostatic Potential of the complex was calculated using same theoretical approximation. The results showed the interaction between three coordinated ligand atoms and the Cu(I) ion.",

keywords = "Complejo de coordinaci{\'o}n, Complexo de coordena{\c c}{\~a}o, Coordinationcomplex, Copperperchlorate, C{\'a}lculos DFT, C{\'a}lculos DFT, DFT calculations, Perclorato de cobre, Perclorato de cobre, Trithiocyanuricacid, {\'a}cido cian{\'u}rico, {\'a}cido cian{\'u}rico",

author = "Ximena Jaramillo-Fierro and C{\'e}sar Zambrano and Francisco Fern{\'a}ndez and Regino Saez-Puche and Cesar Costa and V{\'i}ctor Guerrero and Silvia Gonz{\'a}lez",

note = "Publisher Copyright: {\textcopyright} 2018, Pontificia Universidad Javeriana.",

year = "2018",

doi = "10.11144/Javeriana.SC23-2.scat",

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

volume = "23",

pages = "241--266",

journal = "Universitas Scientiarum",

issn = "0122-7483",

publisher = "Pontificia Universidad Javeriana",

number = "2",

}

TY - JOUR

T1 - Synthesis, characterization and theoretical calculations of Cu(I) complex of trithiocyanuric acid [Cu(ttc)3]

AU - Jaramillo-Fierro, Ximena

AU - Zambrano, César

AU - Fernández, Francisco

AU - Saez-Puche, Regino

AU - Costa, Cesar

AU - Guerrero, Víctor

AU - González, Silvia

PY - 2018

Y1 - 2018

N2 - A new Cu(I) complex constructed by reaction of trithiocyanuric acid (ttc) and copper(II) perchlorate hexahydrate has been successfully synthesized by a slow sedimentation method in a DMF solvent at room temperature. The molecular structure of the compound was elucidated by MALDI-TOF MS, UV-Vis and FTIR spectroscopy, DSC-TGA analysis and magnetic susceptibility measurement. The proposed structure was corroborated by a computational study carried out with the Gaussian09 R and AIMAII R programs using the RB3LYP hybrid DFT functional with both 6-31G and Alhrich-TZV basis sets. The calculated vibrational frequencies values were compared with experimental FTIR values. Photophysical properties of the synthesized complex were evaluated by UV-Visible spectroscopy and compared with computed vertical excitation obtained from TDDFT. The theoretical vibrational frequencies and the UV-Vis spectra are in good agreement with the experimental values. Additionally, the Frontier Molecular Orbitals (HOMO - LUMO) and the Molecular Electrostatic Potential of the complex was calculated using same theoretical approximation. The results showed the interaction between three coordinated ligand atoms and the Cu(I) ion.

AB - A new Cu(I) complex constructed by reaction of trithiocyanuric acid (ttc) and copper(II) perchlorate hexahydrate has been successfully synthesized by a slow sedimentation method in a DMF solvent at room temperature. The molecular structure of the compound was elucidated by MALDI-TOF MS, UV-Vis and FTIR spectroscopy, DSC-TGA analysis and magnetic susceptibility measurement. The proposed structure was corroborated by a computational study carried out with the Gaussian09 R and AIMAII R programs using the RB3LYP hybrid DFT functional with both 6-31G and Alhrich-TZV basis sets. The calculated vibrational frequencies values were compared with experimental FTIR values. Photophysical properties of the synthesized complex were evaluated by UV-Visible spectroscopy and compared with computed vertical excitation obtained from TDDFT. The theoretical vibrational frequencies and the UV-Vis spectra are in good agreement with the experimental values. Additionally, the Frontier Molecular Orbitals (HOMO - LUMO) and the Molecular Electrostatic Potential of the complex was calculated using same theoretical approximation. The results showed the interaction between three coordinated ligand atoms and the Cu(I) ion.

KW - Complejo de coordinación

KW - Complexo de coordenação

KW - Coordinationcomplex

KW - Copperperchlorate

KW - Cálculos DFT

KW - DFT calculations

KW - Perclorato de cobre

KW - Trithiocyanuricacid

KW - ácido cianúrico

UR - https://www.scopus.com/pages/publications/85053144655

U2 - 10.11144/Javeriana.SC23-2.scat

DO - 10.11144/Javeriana.SC23-2.scat

M3 - Artículo

AN - SCOPUS:85053144655

SN - 0122-7483

VL - 23

SP - 241

EP - 266

JO - Universitas Scientiarum

JF - Universitas Scientiarum

IS - 2

ER -

Synthesis, characterization and theoretical calculations of Cu(I) complex of trithiocyanuric acid [Cu(ttc)3]

Abstract

Keywords

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