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; Martin 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, Martin Kristoffer Haldrup, Stephan P.A. Sauer, Tim Brandt van Driel, Morten Christensen, Martin Meedom Nielsen, Michael Wulff

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

The [Pt2(H2P2O5)4]4− ions in the ground and excited states and the excited-state complexes M-[Pt2(H2P2O5)4]3− and M2-[Pt2(H2P2O5)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.

Original language	English
Journal	Chemical Physics
Volume	393
Issue number	1
Pages (from-to)	117-122
ISSN	0301-0104
DOIs	https://doi.org/10.1016/j.chemphys.2011.11.034
Publication status	Published - 2012

Keywords

M-[Pt2(H2P2O5)4]3−
Excited state
TD-DFT
[Pt2(H2P2O5)4]4−
M2-[Pt2(H2P2O5)4]2−
Exciplexes

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Kong, Q., Kjær, K. S., Haldrup, M. 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

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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 [Pt2(H2P2O5)4]4− ions in the ground and excited states and the excited-state complexes M-[Pt2(H2P2O5)4]3− and M2-[Pt2(H2P2O5)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.",

keywords = "M-[Pt2(H2P2O5)4]3−, Excited state, TD-DFT, [Pt2(H2P2O5)4]4−, M2-[Pt2(H2P2O5)4]2−, Exciplexes",

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

year = "2012",

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

language = "English",

volume = "393",

pages = "117--122",

journal = "Chemical Physics",

issn = "0301-0104",

publisher = "Elsevier",

number = "1",

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Kong, Q, Kjær, KS, Haldrup, MK, Sauer, SPA, Brandt van Driel, T, Christensen, M, Nielsen, MM & 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, vol. 393, no. 1, pp. 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, Martin Kristoffer et al.
In: Chemical Physics, Vol. 393, No. 1, 2012, p. 117-122.

Research output: Contribution to journal › Journal article › Research › peer-review

TY - JOUR

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, Martin Kristoffer

AU - Sauer, Stephan P.A.

AU - Brandt van Driel, Tim

AU - Christensen, Morten

AU - Nielsen, Martin Meedom

AU - Wulff, Michael

PY - 2012

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N2 - The [Pt2(H2P2O5)4]4− ions in the ground and excited states and the excited-state complexes M-[Pt2(H2P2O5)4]3− and M2-[Pt2(H2P2O5)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 [Pt2(H2P2O5)4]4− ions in the ground and excited states and the excited-state complexes M-[Pt2(H2P2O5)4]3− and M2-[Pt2(H2P2O5)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.

KW - M-[Pt2(H2P2O5)4]3−

KW - Excited state

KW - TD-DFT

KW - [Pt2(H2P2O5)4]4−

KW - M2-[Pt2(H2P2O5)4]2−

KW - Exciplexes

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

Abstract

Keywords

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