Effects of the solvent and temperature on the 2:1 catechol-Al(III)-complex

The influence of temperature and solvent effects on the stability of the complex formed by two molecules of 1,2-dihydroxybenzene and one molecule of AlCl3 were experimentally and theoretically studied, by means of UV spectroscopic methods and Density Functional Theory methods. The changes of the sta...

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Publicado:	2007
Materias:	Catechol-aluminum complex DFT calculation Solvation parameter Solvent effect Structure Thermodynamic stability Batochromic shift Solvent-solute interactions Aluminum Aromatic compounds Density functional theory Hydrogen bonds Ultraviolet spectroscopy Complexation aluminum catechol catechol derivative organometallic compound solvent article chemistry drug stability temperature thermodynamics ultraviolet spectrophotometry Catechols Drug Stability Organometallic Compounds Solvents Spectrophotometry, Ultraviolet Temperature Thermodynamics
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_13861425_v68_n2_p387_Sancho http://hdl.handle.net/20.500.12110/paper_13861425_v68_n2_p387_Sancho
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_13861425_v68_n2_p387_Sancho
record_format	dspace
spelling	paper:paper_13861425_v68_n2_p387_Sancho2023-06-08T16:12:48Z Effects of the solvent and temperature on the 2:1 catechol-Al(III)-complex Catechol-aluminum complex DFT calculation Solvation parameter Solvent effect Structure Thermodynamic stability Batochromic shift Catechol-aluminum complex Solvation parameter Solvent effect Solvent-solute interactions Aluminum Aromatic compounds Density functional theory Hydrogen bonds Thermodynamic stability Ultraviolet spectroscopy Complexation aluminum catechol catechol derivative organometallic compound solvent article chemistry drug stability temperature thermodynamics ultraviolet spectrophotometry Aluminum Catechols Drug Stability Organometallic Compounds Solvents Spectrophotometry, Ultraviolet Temperature Thermodynamics The influence of temperature and solvent effects on the stability of the complex formed by two molecules of 1,2-dihydroxybenzene and one molecule of AlCl3 were experimentally and theoretically studied, by means of UV spectroscopic methods and Density Functional Theory methods. The changes of the stability constant with the temperature were analyzed using the van't Hoff equation, while the variations with the permittivity of the reaction medium were explained with an equation proposed by us. The experimental and theoretical data obtained allowed proving that the increase in the hydrogen-bond donor ability of the solvents favors a higher thermodynamic stability of the reactants with respect to the complex and, therefore a decrease in the corresponding stability constant. The non-planar structure proposed for the 2:1 ligand-metal complex is coherent with the small batochromic shift experimentally observed. In the complex molecule, the planes containing the phenyl rings are tilted by approximately 89° with each other. It was concluded that the complexation reaction is an endothermic process in which the solvent-solute interactions play an essential role. © 2006 Elsevier B.V. All rights reserved. 2007 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_13861425_v68_n2_p387_Sancho http://hdl.handle.net/20.500.12110/paper_13861425_v68_n2_p387_Sancho
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Catechol-aluminum complex DFT calculation Solvation parameter Solvent effect Structure Thermodynamic stability Batochromic shift Catechol-aluminum complex Solvation parameter Solvent effect Solvent-solute interactions Aluminum Aromatic compounds Density functional theory Hydrogen bonds Thermodynamic stability Ultraviolet spectroscopy Complexation aluminum catechol catechol derivative organometallic compound solvent article chemistry drug stability temperature thermodynamics ultraviolet spectrophotometry Aluminum Catechols Drug Stability Organometallic Compounds Solvents Spectrophotometry, Ultraviolet Temperature Thermodynamics
spellingShingle	Catechol-aluminum complex DFT calculation Solvation parameter Solvent effect Structure Thermodynamic stability Batochromic shift Catechol-aluminum complex Solvation parameter Solvent effect Solvent-solute interactions Aluminum Aromatic compounds Density functional theory Hydrogen bonds Thermodynamic stability Ultraviolet spectroscopy Complexation aluminum catechol catechol derivative organometallic compound solvent article chemistry drug stability temperature thermodynamics ultraviolet spectrophotometry Aluminum Catechols Drug Stability Organometallic Compounds Solvents Spectrophotometry, Ultraviolet Temperature Thermodynamics Effects of the solvent and temperature on the 2:1 catechol-Al(III)-complex
topic_facet	Catechol-aluminum complex DFT calculation Solvation parameter Solvent effect Structure Thermodynamic stability Batochromic shift Catechol-aluminum complex Solvation parameter Solvent effect Solvent-solute interactions Aluminum Aromatic compounds Density functional theory Hydrogen bonds Thermodynamic stability Ultraviolet spectroscopy Complexation aluminum catechol catechol derivative organometallic compound solvent article chemistry drug stability temperature thermodynamics ultraviolet spectrophotometry Aluminum Catechols Drug Stability Organometallic Compounds Solvents Spectrophotometry, Ultraviolet Temperature Thermodynamics
description	The influence of temperature and solvent effects on the stability of the complex formed by two molecules of 1,2-dihydroxybenzene and one molecule of AlCl3 were experimentally and theoretically studied, by means of UV spectroscopic methods and Density Functional Theory methods. The changes of the stability constant with the temperature were analyzed using the van't Hoff equation, while the variations with the permittivity of the reaction medium were explained with an equation proposed by us. The experimental and theoretical data obtained allowed proving that the increase in the hydrogen-bond donor ability of the solvents favors a higher thermodynamic stability of the reactants with respect to the complex and, therefore a decrease in the corresponding stability constant. The non-planar structure proposed for the 2:1 ligand-metal complex is coherent with the small batochromic shift experimentally observed. In the complex molecule, the planes containing the phenyl rings are tilted by approximately 89° with each other. It was concluded that the complexation reaction is an endothermic process in which the solvent-solute interactions play an essential role. © 2006 Elsevier B.V. All rights reserved.
title	Effects of the solvent and temperature on the 2:1 catechol-Al(III)-complex
title_short	Effects of the solvent and temperature on the 2:1 catechol-Al(III)-complex
title_full	Effects of the solvent and temperature on the 2:1 catechol-Al(III)-complex
title_fullStr	Effects of the solvent and temperature on the 2:1 catechol-Al(III)-complex
title_full_unstemmed	Effects of the solvent and temperature on the 2:1 catechol-Al(III)-complex
title_sort	effects of the solvent and temperature on the 2:1 catechol-al(iii)-complex
publishDate	2007
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_13861425_v68_n2_p387_Sancho http://hdl.handle.net/20.500.12110/paper_13861425_v68_n2_p387_Sancho
_version_	1768543528041840640

Effects of the solvent and temperature on the 2:1 catechol-Al(III)-complex

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