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

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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

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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",

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

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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.

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VL - 389

SP - 204

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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

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