Abstract
Table 11.1 reports bond lengths and angles of PtPOP obtained as averages over thermally equilibrated S\(_0\) and S\(_1\) QM/MM BOMD data in water. The ground-state equilibrium QM/MM BOMD simulations were described in Sect. 10.1. Equilibrium data for S1 were extracted from the two sets of excited-state trajectories (see Sect. 10.2) after removing the first (nonequilibrated) 2.5 ps from each of them, which gave a total of around 80000 BOMD snapshots, covering 160 ps.
Parts of this chapter have been reproduced with permission from Ref. [1], https://doi.org/10.1021/acs.jpcc.8b00301. Copyright 2018 American Chemical Society.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
Levi G, Pápai M, Henriksen NE, Dohn AO, Møller KB (2018) Solution structure and ultrafast vibrational relaxation of the PtPOP complex revealed by \(\Delta \)SCF-QM/MM direct dynamics simulations. J Phys Chem C 122:7100–7119
Dohn AO, Jónsson EÖ, Levi G, Mortensen JJ, Lopez-Acevedo O, Thygesen KS, Jacobsen KW, Ulstrup J, Henriksen NE, Møller KB, Jónsson H (2017) Grid-based projector augmented wave (GPAW) implementation of quantum mechanics/molecular mechanics (QM/MM) electrostatic embedding and application to a solvated diplatinum complex. J Chem Theory Comput 13(12):6010–6022
Christensen M, Haldrup K, Bechgaard K, Feidenhans R, Kong Q, Cammarata M, Lo Russo M, Wulff M, Harrit N, Nielsen MM (2008) Time-resolved X-ray scattering of an electronically excited state in solution. Structure of the a state of Tetrakis-\(\mu \)-pyrophosphitodiplatinate (II). J Am Chem Soc 131(Ii):502–508
van der Veen RM, Milne CJ, Pham V-T, El Nahhas A, Weinstein JA, Best J, Borca CN, Bressler C, Chergui M (2008) EXAFS structural determination of the Pt2(P2O5H2)44- anion in solution. CHIMIA Int J Chem 62:287–290
Biasin E, van Driel TB, Levi G, Laursen MG, Dohn AO, Moltke A, Vester P, Hansen FBK, Kjaer KS, Hartsock R, Christensen M, Gaffney KJ, Henriksen NE, Møller KB, Haldrup K, Nielsen MM (2018) Anisotropy enhanced X-ray scattering from solvated transition metal complexes. J Synchrotron Radiat 25(2):306–315
van der Veen RM, Milne CJ, El Nahhas A, Lima FA, Pham VT, Best J, Weinstein JA, Borca CN, Abela R, Bressler C, Chergui M (2009) Structural determination of a photochemically active diplatinum molecule by time-resolved EXAFS spectroscopy. Angew Chem Int Edn 48(15):2711–2714
Gray HB, Záliš S, Vlček A (2017) Electronic structures and photophysics of d8–d8 complexes. Coord Chem Rev 345:297–317
Durrell AC, Keller GE, Lam YC, Sýkora J, Vlček A, Gray HB (2012) Structural control of 1A2u-to-3A2u intersystem crossing in diplatinum(II, II) complexes. J Am Chem Soc 134(34):14201–14207
Monni R, Auböck G, Kinschel D, Aziz-Lange KM, Gray HB, Vlček A, Chergui M (2017) Conservation of vibrational coherence in ultrafast electronic relaxation: the case of diplatinum complexes in solution. Chem Phys Lett 683:112–120
Záliš S, Lam Y-C, Gray HB, Vlček A (2015) Spin-orbit TDDFT electronic structure of diplatinum(II, II) complexes. Inorg Chem 54:3491–3500
Morse PM (1929) Diatomic molecules according to the wave Mechanics. II. Vibrational levels. Phys Rev 34:57–64
Schmidt B, Lorenz U (2017) WavePacket: a Matlab package for numerical quantum dynamics. I: closed quantum systems and discrete variable representations. Comput Phys Commun 213:223–234
Huber KP, Herzberg G (1979) Molecular spectra and molecular structure, vol IV. Constants of diatomic molecules. Van Nostrand Reinhold
van der Veen RM, Cannizzo A, van Mourik F, Vlček Jr A, Chergui M (2011) Vibrational relaxation and intersystem crossing of binuclear metal complexes in solution. J Am Chem Soc 113:305
Peterson JR, Kalyanasundaram K (1985) Energy- and electron-transfer processes of the lowest triplet excited state of Tetrakis(diphosphito)diplatinate(II). J Phys Chem 89(1983):2486–2492
van Driel TB, Kjær KS, Hartsock R, Dohn AO, Harlang T, Chollet M, Christensen M, Gawelda W, Henriksen NE, Kim JG, Haldrup K, Kim KH, Ihee H, Kim J, Lemke H, Sun Z, Sundstrom V, Zhang W, Zhu D, Møller KB, Nielsen MM, Gaffney KJ (2016) Atomistic characterization of the active-site solvation dynamics of a photocatalyst. Nat Commun 7:13678
Biasin E, van Driel TB, Kjær KS, Dohn AO, Christensen M, Harlang T, Chabera P, Liu Y, Uhlig J, Pápai M, Németh Z, Hartsock R, Liang W, Zhang J, Alonso-Mori R, Chollet M, Glownia JM, Nelson S, Sokaras D, Assefa TA, Britz A, Galler A, Gawelda W, Bressler C, Gaffney KJ, Lemke HT, Møller KB, Nielsen MM, Sundström V, Vankó G, Wärnmark K, Canton SE, Haldrup K (2016) Femtosecond x-ray scattering study of ultrafast photoinduced structural dynamics in solvated [Co(terpy)2]2+. Phys Rev Lett 117(1):013002
Dohn AO, Biasin E, Haldrup K, Nielsen MM, Henriksen NE, Møller KB (2015) On the calculation of x-ray scattering signals from pairwise radial distribution functions. J Phys B Atom Mol Opt Phys 48(24):244010. (Corrigendum: [19])
Dohn AO, Biasin E, Haldrup K, Nielsen MM, Henriksen NE, Møller KB (2016) Corrigendum: on the calculation of x-ray scattering signals from pairwise radial distribution functions. J Phys B Atom Mol Opt Phys 49(5):059501
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
Copyright information
© 2019 Springer Nature Switzerland AG
About this chapter
Cite this chapter
Levi, G. (2019). Equilibrium Solution Structure. In: Photoinduced Molecular Dynamics in Solution. Springer Theses. Springer, Cham. https://doi.org/10.1007/978-3-030-28611-8_11
Download citation
DOI: https://doi.org/10.1007/978-3-030-28611-8_11
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-030-28610-1
Online ISBN: 978-3-030-28611-8
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)