Solvatochromism and Theoretical Studies of Dicyanobis(phenylpyridine)iridium(III) Complex Using Density Functional Theory

Luminescent cyanometallate [Ir(ppy)2(CN)2]– (ppy = C6H5C5H4N) has recently gained attention due to its desired photophysical properties. Our research group reported that the [Ir(ppy)2(CN)2]– has shown a negative solvatochromism like [Ru(bipy)(CN)4]2–, resulting in a blue-shift of the UV-Vis absorpti...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Noorshida Mohd Ali, Anthony J. H. M. Meijer, Michael D. Ward, Norlinda Daud, Norhayati Hashim, Illyas Md Isa
Formato:	article
Lenguaje:	EN
Publicado:	Department of Chemistry, Universitas Gadjah Mada 2021
Materias:	iridium(iii) anionic complex dft calculation solvation hydration shell cyanide ligand Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/6fcd1293426e4a2b82d45fd3dde5d950
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:6fcd1293426e4a2b82d45fd3dde5d950
record_format	dspace
spelling	oai:doaj.org-article:6fcd1293426e4a2b82d45fd3dde5d9502021-12-02T15:56:44ZSolvatochromism and Theoretical Studies of Dicyanobis(phenylpyridine)iridium(III) Complex Using Density Functional Theory1411-94202460-157810.22146/ijc.62763https://doaj.org/article/6fcd1293426e4a2b82d45fd3dde5d9502021-04-01T00:00:00Zhttps://jurnal.ugm.ac.id/ijc/article/view/62763https://doaj.org/toc/1411-9420https://doaj.org/toc/2460-1578Luminescent cyanometallate [Ir(ppy)2(CN)2]– (ppy = C6H5C5H4N) has recently gained attention due to its desired photophysical properties. Our research group reported that the [Ir(ppy)2(CN)2]– has shown a negative solvatochromism like [Ru(bipy)(CN)4]2–, resulting in a blue-shift of the UV-Vis absorption bands in the water. Therefore, to gain insight into the specific solvent-solute interaction governed by the hydrogen bond in the solvation hydration shell, density functional theory (DFT) calculations were performed on the singlet ground state of the [Ir(ppy)2(CN)2]– and its solvent environment in the water at B3LYP level theory. It was demonstrated, seven water molecules provided a good description of the relevant spectra: IR and UV-Vis. The calculation reproduced the positions and intensities of the observed n(CºN) bands at 2069 and 2089 cm–1. The calculated MLCT transition wavelength was 366 nm vs. a measured value of 358 nm, differing by 8 nm. The study revealed the water molecules interacted with cyanide ligands through CN⋯H-OH type hydrogen bonds and water-water interactions (HO-H⋯OH2 type hydrogen bonds) were involved in the solvation hydration shell around the [Ir(ppy)2(CN)2]–.Noorshida Mohd AliAnthony J. H. M. MeijerMichael D. WardNorlinda DaudNorhayati HashimIllyas Md IsaDepartment of Chemistry, Universitas Gadjah Madaarticleiridium(iii) anionic complexdft calculationsolvation hydration shellcyanide ligandChemistryQD1-999ENIndonesian Journal of Chemistry, Vol 21, Iss 3, Pp 769-775 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	iridium(iii) anionic complex dft calculation solvation hydration shell cyanide ligand Chemistry QD1-999
spellingShingle	iridium(iii) anionic complex dft calculation solvation hydration shell cyanide ligand Chemistry QD1-999 Noorshida Mohd Ali Anthony J. H. M. Meijer Michael D. Ward Norlinda Daud Norhayati Hashim Illyas Md Isa Solvatochromism and Theoretical Studies of Dicyanobis(phenylpyridine)iridium(III) Complex Using Density Functional Theory
description	Luminescent cyanometallate [Ir(ppy)2(CN)2]– (ppy = C6H5C5H4N) has recently gained attention due to its desired photophysical properties. Our research group reported that the [Ir(ppy)2(CN)2]– has shown a negative solvatochromism like [Ru(bipy)(CN)4]2–, resulting in a blue-shift of the UV-Vis absorption bands in the water. Therefore, to gain insight into the specific solvent-solute interaction governed by the hydrogen bond in the solvation hydration shell, density functional theory (DFT) calculations were performed on the singlet ground state of the [Ir(ppy)2(CN)2]– and its solvent environment in the water at B3LYP level theory. It was demonstrated, seven water molecules provided a good description of the relevant spectra: IR and UV-Vis. The calculation reproduced the positions and intensities of the observed n(CºN) bands at 2069 and 2089 cm–1. The calculated MLCT transition wavelength was 366 nm vs. a measured value of 358 nm, differing by 8 nm. The study revealed the water molecules interacted with cyanide ligands through CN⋯H-OH type hydrogen bonds and water-water interactions (HO-H⋯OH2 type hydrogen bonds) were involved in the solvation hydration shell around the [Ir(ppy)2(CN)2]–.
format	article
author	Noorshida Mohd Ali Anthony J. H. M. Meijer Michael D. Ward Norlinda Daud Norhayati Hashim Illyas Md Isa
author_facet	Noorshida Mohd Ali Anthony J. H. M. Meijer Michael D. Ward Norlinda Daud Norhayati Hashim Illyas Md Isa
author_sort	Noorshida Mohd Ali
title	Solvatochromism and Theoretical Studies of Dicyanobis(phenylpyridine)iridium(III) Complex Using Density Functional Theory
title_short	Solvatochromism and Theoretical Studies of Dicyanobis(phenylpyridine)iridium(III) Complex Using Density Functional Theory
title_full	Solvatochromism and Theoretical Studies of Dicyanobis(phenylpyridine)iridium(III) Complex Using Density Functional Theory
title_fullStr	Solvatochromism and Theoretical Studies of Dicyanobis(phenylpyridine)iridium(III) Complex Using Density Functional Theory
title_full_unstemmed	Solvatochromism and Theoretical Studies of Dicyanobis(phenylpyridine)iridium(III) Complex Using Density Functional Theory
title_sort	solvatochromism and theoretical studies of dicyanobis(phenylpyridine)iridium(iii) complex using density functional theory
publisher	Department of Chemistry, Universitas Gadjah Mada
publishDate	2021
url	https://doaj.org/article/6fcd1293426e4a2b82d45fd3dde5d950
work_keys_str_mv	AT noorshidamohdali solvatochromismandtheoreticalstudiesofdicyanobisphenylpyridineiridiumiiicomplexusingdensityfunctionaltheory AT anthonyjhmmeijer solvatochromismandtheoreticalstudiesofdicyanobisphenylpyridineiridiumiiicomplexusingdensityfunctionaltheory AT michaeldward solvatochromismandtheoreticalstudiesofdicyanobisphenylpyridineiridiumiiicomplexusingdensityfunctionaltheory AT norlindadaud solvatochromismandtheoreticalstudiesofdicyanobisphenylpyridineiridiumiiicomplexusingdensityfunctionaltheory AT norhayatihashim solvatochromismandtheoreticalstudiesofdicyanobisphenylpyridineiridiumiiicomplexusingdensityfunctionaltheory AT illyasmdisa solvatochromismandtheoreticalstudiesofdicyanobisphenylpyridineiridiumiiicomplexusingdensityfunctionaltheory
_version_	1718385398312337408

Solvatochromism and Theoretical Studies of Dicyanobis(phenylpyridine)iridium(III) Complex Using Density Functional Theory

Ejemplares similares