Time-dependent density functional theory study of the absorption spectrum of [Ru(4,4′-COOH-2,2′-bpy)2(NCS)2] in water solution: Influence of the pH

Filippo De Angelis; Simona Fantacci; Annabella Selloni

doi:10.1016/j.cplett.2004.03.074

Time-dependent density functional theory study of the absorption spectrum of [Ru(4,4′-COOH-2,2′-bpy)₂(NCS)₂] in water solution: Influence of the pH

Filippo De Angelis
, Simona Fantacci
, Annabella Selloni

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

132 Scopus citations

Abstract

We present a combined density functional/time-dependent density functional study of the electronic structure and optical absorption spectrum of the charge-transfer sensitizer cis-[Ru(4,4^′-COOH-2,2 ^′-bpy)₂(NCS)₂] in water solution. To simulate the effect of different pH values, calculations have been performed for both the title complex and the corresponding tetra-deprotonated species, cis-[Ru(4,4^′-COO-2,2^′-bpy)₂(NCS) ₂]^4-. The experimentally observed blue-shift of the spectrum at high pH is well reproduced by our theoretical model and appears to be related to destabilization of the bipyridines π* LUMOs as a result of the increased electron density on the deprotonated carboxylic groups.

Original language	English (US)
Pages (from-to)	204-208
Number of pages	5
Journal	Chemical Physics Letters
Volume	389
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2004.03.074
State	Published - May 1 2004

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2004.03.074

Cite this

@article{09f88c4b16ec440e83165b586f319326,

title = "Time-dependent density functional theory study of the absorption spectrum of [Ru(4,4′-COOH-2,2′-bpy)2(NCS)2] in water solution: Influence of the pH",

abstract = "We present a combined density functional/time-dependent density functional study of the electronic structure and optical absorption spectrum of the charge-transfer sensitizer cis-[Ru(4,4′-COOH-2,2 ′-bpy)2(NCS)2] in water solution. To simulate the effect of different pH values, calculations have been performed for both the title complex and the corresponding tetra-deprotonated species, cis-[Ru(4,4′-COO-2,2′-bpy)2(NCS) 2]4-. The experimentally observed blue-shift of the spectrum at high pH is well reproduced by our theoretical model and appears to be related to destabilization of the bipyridines π* LUMOs as a result of the increased electron density on the deprotonated carboxylic groups.",

author = "\{De Angelis\}, Filippo and Simona Fantacci and Annabella Selloni",

year = "2004",

month = may,

day = "1",

doi = "10.1016/j.cplett.2004.03.074",

language = "English (US)",

volume = "389",

pages = "204--208",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "1-3",

}

TY - JOUR

T1 - Time-dependent density functional theory study of the absorption spectrum of [Ru(4,4′-COOH-2,2′-bpy)2(NCS)2] in water solution

T2 - Influence of the pH

AU - De Angelis, Filippo

AU - Fantacci, Simona

AU - Selloni, Annabella

PY - 2004/5/1

Y1 - 2004/5/1

N2 - We present a combined density functional/time-dependent density functional study of the electronic structure and optical absorption spectrum of the charge-transfer sensitizer cis-[Ru(4,4′-COOH-2,2 ′-bpy)2(NCS)2] in water solution. To simulate the effect of different pH values, calculations have been performed for both the title complex and the corresponding tetra-deprotonated species, cis-[Ru(4,4′-COO-2,2′-bpy)2(NCS) 2]4-. The experimentally observed blue-shift of the spectrum at high pH is well reproduced by our theoretical model and appears to be related to destabilization of the bipyridines π* LUMOs as a result of the increased electron density on the deprotonated carboxylic groups.

AB - We present a combined density functional/time-dependent density functional study of the electronic structure and optical absorption spectrum of the charge-transfer sensitizer cis-[Ru(4,4′-COOH-2,2 ′-bpy)2(NCS)2] in water solution. To simulate the effect of different pH values, calculations have been performed for both the title complex and the corresponding tetra-deprotonated species, cis-[Ru(4,4′-COO-2,2′-bpy)2(NCS) 2]4-. The experimentally observed blue-shift of the spectrum at high pH is well reproduced by our theoretical model and appears to be related to destabilization of the bipyridines π* LUMOs as a result of the increased electron density on the deprotonated carboxylic groups.

UR - https://www.scopus.com/pages/publications/84962463266

UR - https://www.scopus.com/pages/publications/84962463266#tab=citedBy

U2 - 10.1016/j.cplett.2004.03.074

DO - 10.1016/j.cplett.2004.03.074

M3 - Article

AN - SCOPUS:84962463266

SN - 0009-2614

VL - 389

SP - 204

EP - 208

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Time-dependent density functional theory study of the absorption spectrum of [Ru(4,4′-COOH-2,2′-bpy)₂(NCS)₂] in water solution: Influence of the pH

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this