Theoretical Study of the Triplet Excited State of PtPOP and the Exciplexes M-PtPOP (M=Tl, Ag) in Solution and Comparison with Ultrafast X-ray Scattering Results

Qingyu Kong; Kasper S. Kjær; Kristoffer Haldrup; Stephan P. A. Sauer; Tim Brandt van Driel; Morten Christensen; Martin Meedom Nielsen; Michael Wulff

doi:10.1016/j.chemphys.2011.11.034

Theoretical Study of the Triplet Excited State of PtPOP and the Exciplexes M-PtPOP (M=Tl, Ag) in Solution and Comparison with Ultrafast X-ray Scattering Results

Qingyu Kong, Kasper S. Kjær, Kristoffer Haldrup, Stephan P. A. Sauer, Tim Brandt van Driel, Morten Christensen, Martin Meedom Nielsen, Michael Wulff

11 Citationer (Scopus)

Abstract

The [Pt ₂(H ₂P ₂O ₅) ₄] ^4- ions in the ground and excited states and the excited-state complexes M-[Pt ₂(H ₂P ₂O ₅) ₄] ^3- and M ₂-[Pt ₂(H ₂P ₂O ₅) ₄] ^2- (M = Ag, Tl) were studied in solution with various density functional theory (DFT) functionals from Gaussian 09 and Amsterdam Density Functional (ADF) programs. Calculated results were compared with ultrafast X-ray solution scattering data. Time dependent DFT (TD-DFT) calculations with the B3PW91 functional and unrestricted open shell calculations with the mPBE functional produce good agreement with the experimental results. Compared to gas phase calculations, the surrounding solvent is found to play an important role to shorten the Pt-Pt and M-Pt (M = Ag, Tl) bond lengths, lowering the molecular orbital energies and influences the molecular orbital transitions upon excitation, which stabilizes the excited transient molecules in solution.

Originalsprog	Engelsk
Tidsskrift	Chemical Physics
Vol/bind	393
Udgave nummer	1
Sider (fra-til)	117–122
ISSN	0301-0104
DOI	https://doi.org/10.1016/j.chemphys.2011.11.034
Status	Udgivet - 17 jan. 2012

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10.1016/j.chemphys.2011.11.034

Citationsformater

Kong, Q., Kjær, K. S., Haldrup, K., Sauer, S. P. A., Brandt van Driel, T., Christensen, M., Nielsen, M. M., & Wulff, M. (2012). Theoretical Study of the Triplet Excited State of PtPOP and the Exciplexes M-PtPOP (M=Tl, Ag) in Solution and Comparison with Ultrafast X-ray Scattering Results. Chemical Physics, 393(1), 117–122. https://doi.org/10.1016/j.chemphys.2011.11.034

Theoretical Study of the Triplet Excited State of PtPOP and the Exciplexes M-PtPOP (M=Tl, Ag) in Solution and Comparison with Ultrafast X-ray Scattering Results. / Kong, Qingyu; Kjær, Kasper S.; Haldrup, Kristoffer et al.

I: Chemical Physics, Bind 393, Nr. 1, 17.01.2012, s. 117–122.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

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title = "Theoretical Study of the Triplet Excited State of PtPOP and the Exciplexes M-PtPOP (M=Tl, Ag) in Solution and Comparison with Ultrafast X-ray Scattering Results",

abstract = "The [Pt 2(H 2P 2O 5) 4] 4- ions in the ground and excited states and the excited-state complexes M-[Pt 2(H 2P 2O 5) 4] 3- and M 2-[Pt 2(H 2P 2O 5) 4] 2- (M = Ag, Tl) were studied in solution with various density functional theory (DFT) functionals from Gaussian 09 and Amsterdam Density Functional (ADF) programs. Calculated results were compared with ultrafast X-ray solution scattering data. Time dependent DFT (TD-DFT) calculations with the B3PW91 functional and unrestricted open shell calculations with the mPBE functional produce good agreement with the experimental results. Compared to gas phase calculations, the surrounding solvent is found to play an important role to shorten the Pt-Pt and M-Pt (M = Ag, Tl) bond lengths, lowering the molecular orbital energies and influences the molecular orbital transitions upon excitation, which stabilizes the excited transient molecules in solution.",

author = "Qingyu Kong and Kj{\ae}r, {Kasper S.} and Kristoffer Haldrup and Sauer, {Stephan P. A.} and {Brandt van Driel}, Tim and Morten Christensen and Nielsen, {Martin Meedom} and Michael Wulff",

year = "2012",

month = jan,

day = "17",

doi = "10.1016/j.chemphys.2011.11.034",

language = "English",

volume = "393",

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journal = "Chemical Physics",

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T1 - Theoretical Study of the Triplet Excited State of PtPOP and the Exciplexes M-PtPOP (M=Tl, Ag) in Solution and Comparison with Ultrafast X-ray Scattering Results

AU - Kong, Qingyu

AU - Kjær, Kasper S.

AU - Haldrup, Kristoffer

AU - Sauer, Stephan P. A.

AU - Brandt van Driel, Tim

AU - Christensen, Morten

AU - Nielsen, Martin Meedom

AU - Wulff, Michael

PY - 2012/1/17

Y1 - 2012/1/17

N2 - The [Pt 2(H 2P 2O 5) 4] 4- ions in the ground and excited states and the excited-state complexes M-[Pt 2(H 2P 2O 5) 4] 3- and M 2-[Pt 2(H 2P 2O 5) 4] 2- (M = Ag, Tl) were studied in solution with various density functional theory (DFT) functionals from Gaussian 09 and Amsterdam Density Functional (ADF) programs. Calculated results were compared with ultrafast X-ray solution scattering data. Time dependent DFT (TD-DFT) calculations with the B3PW91 functional and unrestricted open shell calculations with the mPBE functional produce good agreement with the experimental results. Compared to gas phase calculations, the surrounding solvent is found to play an important role to shorten the Pt-Pt and M-Pt (M = Ag, Tl) bond lengths, lowering the molecular orbital energies and influences the molecular orbital transitions upon excitation, which stabilizes the excited transient molecules in solution.

AB - The [Pt 2(H 2P 2O 5) 4] 4- ions in the ground and excited states and the excited-state complexes M-[Pt 2(H 2P 2O 5) 4] 3- and M 2-[Pt 2(H 2P 2O 5) 4] 2- (M = Ag, Tl) were studied in solution with various density functional theory (DFT) functionals from Gaussian 09 and Amsterdam Density Functional (ADF) programs. Calculated results were compared with ultrafast X-ray solution scattering data. Time dependent DFT (TD-DFT) calculations with the B3PW91 functional and unrestricted open shell calculations with the mPBE functional produce good agreement with the experimental results. Compared to gas phase calculations, the surrounding solvent is found to play an important role to shorten the Pt-Pt and M-Pt (M = Ag, Tl) bond lengths, lowering the molecular orbital energies and influences the molecular orbital transitions upon excitation, which stabilizes the excited transient molecules in solution.

U2 - 10.1016/j.chemphys.2011.11.034

DO - 10.1016/j.chemphys.2011.11.034

M3 - Journal article

SN - 0301-0104

VL - 393

SP - 117

EP - 122

JO - Chemical Physics

JF - Chemical Physics

IS - 1

ER -

Theoretical Study of the Triplet Excited State of PtPOP and the Exciplexes M-PtPOP (M=Tl, Ag) in Solution and Comparison with Ultrafast X-ray Scattering Results

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