skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on January 1, 2021

Title: On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizer

Abstract

QM/MM direct dynamics simulations in acetonitrile reveal the interplay between solvent and conformational effects in the photoinduced ultrafast flattening of a copper photosensitizer.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [1]
  1. Science Institute and Faculty of Physical Sciences; University of Iceland; Iceland
  2. PULSE Institute; SLAC National Accelerator Laboratory; Menlo Park; California 94025; USA
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1604759
Grant/Contract Number:  
AC02-76SF00515; 196070-051; 196279-051
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 22; Journal Issue: 2; Journal ID: ISSN 1463-9076
Country of Publication:
United States
Language:
English

Citation Formats

Levi, Gianluca, Biasin, Elisa, Dohn, Asmus O., and Jónsson, Hannes. On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizer. United States: N. p., 2020. Web. doi:10.1039/c9cp06086c.
Levi, Gianluca, Biasin, Elisa, Dohn, Asmus O., & Jónsson, Hannes. On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizer. United States. doi:10.1039/c9cp06086c.
Levi, Gianluca, Biasin, Elisa, Dohn, Asmus O., and Jónsson, Hannes. Wed . "On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizer". United States. doi:10.1039/c9cp06086c.
@article{osti_1604759,
title = {On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizer},
author = {Levi, Gianluca and Biasin, Elisa and Dohn, Asmus O. and Jónsson, Hannes},
abstractNote = {QM/MM direct dynamics simulations in acetonitrile reveal the interplay between solvent and conformational effects in the photoinduced ultrafast flattening of a copper photosensitizer.},
doi = {10.1039/c9cp06086c},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 2,
volume = 22,
place = {United States},
year = {2020},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on January 1, 2021
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Photoactive mono- and polynuclear Cu(i)–phenanthrolines. A viable alternative to Ru(ii)–polypyridines?
journal, January 2001

  • Armaroli, Nicola
  • Chemical Society Reviews, Vol. 30, Issue 2
  • DOI: 10.1039/b000703j

MLCT excited states of cuprous bis-phenanthroline coordination compounds
journal, October 2000

  • Scaltrito, Donald V.; Thompson, David W.; O'Callaghan, John A.
  • Coordination Chemistry Reviews, Vol. 208, Issue 1
  • DOI: 10.1016/S0010-8545(00)00309-X

Robust Cuprous Phenanthroline Sensitizer for Solar Hydrogen Photocatalysis
journal, September 2013

  • Khnayzer, Rony S.; McCusker, Catherine E.; Olaiya, Babatunde S.
  • Journal of the American Chemical Society, Vol. 135, Issue 38
  • DOI: 10.1021/ja407816f

Coherent Nuclear Dynamics in Ultrafast Photoinduced Structural Change of Bis(diimine)copper(I) Complex
journal, May 2011

  • Iwamura, Munetaka; Watanabe, Hidekazu; Ishii, Kunihiko
  • Journal of the American Chemical Society, Vol. 133, Issue 20
  • DOI: 10.1021/ja108645x

Structural and Photophysical Studies of Cu(NN) 2 + Systems in the Solid State. Emission at Last from Complexes with Simple 1,10-Phenanthroline Ligands
journal, August 2000

  • Cunningham, Corey T.; Moore, Jeffrey J.; Cunningham, Kurstan L. H.
  • Inorganic Chemistry, Vol. 39, Issue 16
  • DOI: 10.1021/ic000082s

Solvent-Induced Luminescence Quenching: Static and Time-Resolved X-Ray Absorption Spectroscopy of a Copper(I) Phenanthroline Complex
journal, May 2013

  • Penfold, T. J.; Karlsson, S.; Capano, G.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 22
  • DOI: 10.1021/jp403751m

Structure-Dependent Photophysical Properties of Singlet and Triplet Metal-to-Ligand Charge Transfer States in Copper(I) Bis(diimine) Compounds
journal, October 2003

  • Siddique, Zainul Abedin; Yamamoto, Yuichi; Ohno, Takeshi
  • Inorganic Chemistry, Vol. 42, Issue 20
  • DOI: 10.1021/ic034412v

Strong Steric Hindrance Effect on Excited State Structural Dynamics of Cu(I) Diimine Complexes
journal, February 2012

  • Gothard, Nosheen A.; Mara, Michael W.; Huang, Jier
  • The Journal of Physical Chemistry A, Vol. 116, Issue 9
  • DOI: 10.1021/jp211646p

Substituent effect on the photoinduced structural change of Cu(i) complexes observed by femtosecond emission spectroscopy
journal, January 2014

  • Iwamura, Munetaka; Takeuchi, Satoshi; Tahara, Tahei
  • Physical Chemistry Chemical Physics, Vol. 16, Issue 9
  • DOI: 10.1039/c3cp54322f

Transient Absorption Dynamics of Sterically Congested Cu(I) MLCT Excited States
journal, March 2015

  • Garakyaraghi, Sofia; Danilov, Evgeny O.; McCusker, Catherine E.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 13
  • DOI: 10.1021/acs.jpca.5b00901

Ultrafast Excited-State Dynamics of Copper(I) Complexes
journal, February 2015

  • Iwamura, Munetaka; Takeuchi, Satoshi; Tahara, Tahei
  • Accounts of Chemical Research, Vol. 48, Issue 3
  • DOI: 10.1021/ar500353h

Ultrafast Structural Rearrangements in the MLCT Excited State for Copper(I) bis- Phenanthrolines in Solution
journal, February 2007

  • Shaw, George B.; Grant, Christian D.; Shirota, Hideaki
  • Journal of the American Chemical Society, Vol. 129, Issue 7
  • DOI: 10.1021/ja067271f

MLCT State Structure and Dynamics of a Copper(I) Diimine Complex Characterized by Pump−Probe X-ray and Laser Spectroscopies and DFT Calculations
journal, June 2003

  • Chen, Lin X.; Shaw, George B.; Novozhilova, Irina
  • Journal of the American Chemical Society, Vol. 125, Issue 23
  • DOI: 10.1021/ja0294663

Tracking multiple components of a nuclear wavepacket in photoexcited Cu(I)-phenanthroline complex using ultrafast X-ray spectroscopy
journal, August 2019


Ultrafast dynamics of two copper bis-phenanthroline complexes measured by x-ray transient absorption spectroscopy
journal, July 2017

  • Kelley, Matthew S.; Shelby, Megan L.; Mara, Michael W.
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 50, Issue 15
  • DOI: 10.1088/1361-6455/aa7b97

Effect of Substituents at the 4,7-Positions on the Structural Change Dynamics of Cu(I) Bis(phenanthroline) Complexes in the MLCT Excited State
journal, February 2016

  • Iwamura, Munetaka; Kobayashi, Fumiaki; Nozaki, Koichi
  • Chemistry Letters, Vol. 45, Issue 2
  • DOI: 10.1246/cl.151018

Rapid Excited-State Structural Reorganization Captured by Pulsed X-rays
journal, September 2002

  • Chen, Lin X.; Jennings, Guy; Liu, Tao
  • Journal of the American Chemical Society, Vol. 124, Issue 36
  • DOI: 10.1021/ja017214g

Steric Effects in the Ground and Excited States of Cu(NN) 2 + Systems
journal, January 1997

  • Eggleston, Michèle K.; McMillin, David R.; Koenig, Kristina S.
  • Inorganic Chemistry, Vol. 36, Issue 2
  • DOI: 10.1021/ic960698a

Exciplex quenching of photo-excitd copper complexes
journal, May 1985


Photostudies of copper(I) systems. 6. Room-temperature emission and quenching studies of bis(2,9-dimethyl-1,10-phenanthroline)copper(I)
journal, November 1980

  • Blaskie, Marcus W.; McMillin, David R.
  • Inorganic Chemistry, Vol. 19, Issue 11
  • DOI: 10.1021/ic50213a062

Ultrafast structural flattening motion in photoinduced excited state dynamics of a bis(diimine) copper( i ) complex
journal, January 2016

  • Du, Likai; Lan, Zhenggang
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 11
  • DOI: 10.1039/C5CP06861D

A Quantum Dynamics Study of the Ultrafast Relaxation in a Prototypical Cu(I)–Phenanthroline
journal, October 2014

  • Capano, G.; Chergui, M.; Rothlisberger, U.
  • The Journal of Physical Chemistry A, Vol. 118, Issue 42
  • DOI: 10.1021/jp509728m

The substituent effect on the MLCT excited state dynamics of Cu( i ) complexes studied by femtosecond time-resolved absorption and observation of coherent nuclear wavepacket motion
journal, January 2015

  • Hua, Linqiang; Iwamura, Munetaka; Takeuchi, Satoshi
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 3
  • DOI: 10.1039/C4CP03843F

A Vibronic Coupling Hamiltonian to Describe the Ultrafast Excited State Dynamics of a Cu(I)-Phenanthroline Complex
journal, April 2014

  • Capano, Gloria; Penfold, Thomas J.; Röthlisberger, Ursula
  • CHIMIA International Journal for Chemistry, Vol. 68, Issue 4
  • DOI: 10.2533/chimia.2014.227

Localized atomic basis set in the projector augmented wave method
journal, November 2009


Real-space grid implementation of the projector augmented wave method
journal, January 2005


Solution Structure and Ultrafast Vibrational Relaxation of the PtPOP Complex Revealed by ΔSCF-QM/MM Direct Dynamics Simulations
journal, February 2018

  • Levi, Gianluca; Pápai, Mátyás; Henriksen, Niels E.
  • The Journal of Physical Chemistry C, Vol. 122, Issue 13
  • DOI: 10.1021/acs.jpcc.8b00301

Role of electronic localization in the phosphorescence of iridium sensitizing dyes
journal, October 2012

  • Himmetoglu, Burak; Marchenko, Alex; Dabo, Ismaïla
  • The Journal of Chemical Physics, Vol. 137, Issue 15
  • DOI: 10.1063/1.4757286

An object-oriented scripting interface to a legacy electronic structure code
journal, January 2002

  • Bahn, S. R.; Jacobsen, K. W.
  • Computing in Science & Engineering, Vol. 4, Issue 3
  • DOI: 10.1109/5992.998641

Direct Dynamics Studies of a Binuclear Metal Complex in Solution: The Interplay Between Vibrational Relaxation, Coherence, and Solvent Effects
journal, June 2014

  • Dohn, Asmus Ougaard; Jónsson, Elvar Örn; Kjær, Kasper Skov
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 14
  • DOI: 10.1021/jz500850s

Atomistic characterization of the active-site solvation dynamics of a model photocatalyst
journal, November 2016

  • van Driel, Tim B.; Kjær, Kasper S.; Hartsock, Robert W.
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms13678

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992

  • Rappe, A. K.; Casewit, C. J.; Colwell, K. S.
  • Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035
  • DOI: 10.1021/ja00051a040

Second-order integrators for Langevin equations with holonomic constraints
journal, September 2006


Molecular dynamics of rigid systems in cartesian coordinates A general formulation
journal, December 1982


Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations
journal, October 1983


A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22
  • DOI: 10.1063/1.1323224

Improved initial guess for minimum energy path calculations
journal, June 2014

  • Smidstrup, Søren; Pedersen, Andreas; Stokbro, Kurt
  • The Journal of Chemical Physics, Vol. 140, Issue 21
  • DOI: 10.1063/1.4878664

Discussion of Multicyclic Hubbert Modeling as a Method for Forecasting Future Petroleum Production
journal, April 2011

  • Anderson, Ken B.; Conder, James A.
  • Energy & Fuels, Vol. 25, Issue 4
  • DOI: 10.1021/ef1012648

Ultrafast Excited-State Dynamics of [Re(L)(CO) 3 (bpy)] n Complexes: Involvement of the Solvent
journal, May 2010

  • El Nahhas, Amal; Cannizzo, Andrea; van Mourik, Frank
  • The Journal of Physical Chemistry A, Vol. 114, Issue 22
  • DOI: 10.1021/jp101999m

Effects of different initial condition samplings on photodynamics and spectrum of pyrrole
journal, November 2015

  • Barbatti, Mario; Sen, Kakali
  • International Journal of Quantum Chemistry, Vol. 116, Issue 10
  • DOI: 10.1002/qua.25049