Nonadiabatic hybrid quantum and molecular mechanic simulations of azobenzene photoswitching in bulk liquid environment

The Journal of Physical Chemistry. a
Marcus BöckmannDominik Marx

Abstract

A nonadiabatic hybrid quantum and molecular mechanical (na-QM/MM) molecular dynamics scheme has been implemented recently combining the nonadiabatic Car-Parrinello molecular dynamics method by Doltsinis and Marx [Phys. Rev. Lett. 2002, 88, 166402] with the QM/MM coupling approach by Laio et al. [J. Chem. Phys. 2002, 116, 6941]. Here an extensive validation of the underlying, density functional theory based, electronic structure methods by comparison to CASPT2 ab initio data is presented for the case of azobenzene. The "on the fly" na-QM/MM method is then applied to study Z-->E and E-->Z photoisomerization of azobenzene in a bulk liquid environment. The isomerization mechanism is found to be a pedal motion of the central CN horizontal lineNC group in both cases. While the Z-->E reaction is barely affected by the environment, E-->Z photoisomerization is slowed down considerably in the liquid compared to the gas phase. This effect is due to the fact that reorientation of the phenyl rings is significantly hindered in the liquid by steric nearest neighbor interactions. Nonradiative decay is found to be substantially faster for Z-AB (subpicosecond regime) than for E-AB (picosecond regime). The main molecular motions responsible for n...Continue Reading

References

Oct 4, 2000·Proceedings of the National Academy of Sciences of the United States of America·R S Liu, G S Hammond
Jul 20, 2001·Physical Review Letters·H FinkelmannM Warner
Apr 17, 2002·Physical Review Letters·Nikos L Doltsinis, Dominik Marx
May 11, 2002·Science·Thorsten HugelHermann E Gaub
Jun 13, 2002·Proceedings of the National Academy of Sciences of the United States of America·Sebastian SpörleinJosef Wachtveitl
Nov 14, 2002·Chemical Reviews·Almeria Natansohn, Paul Rochon
Jan 14, 2003·Annual Review of Physical Chemistry·Albert Stolow
Jul 3, 2003·Journal of the American Chemical Society·Thomas SchultzAlbert Stolow
Aug 9, 2003·Journal of the American Chemical Society·Heike FlieglReinhart Ahlrichs
Sep 12, 2003·Nature·Yanlei YuTomiki Ikeda
Mar 12, 2004·Journal of the American Chemical Society·Alessandro CembranGiorgio Orlandi
Apr 28, 2004·Chemistry : a European Journal·Cosimo CiminelliMaurizio Persico
Aug 12, 2004·Journal of the American Chemical Society·Chih-Wei ChangEric Wei-Guang Diau
Feb 9, 2005·Physical Review Letters·Jun LiOtto F Sankey
Apr 20, 2005·The Journal of Chemical Physics·Murilo L TiagoSteven G Louie
Aug 9, 2005·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Holger LangerDominik Marx
Sep 2, 2005·Proceedings of the National Academy of Sciences of the United States of America·Martin AndresenStefan Jakobs
Jan 21, 2006·Angewandte Chemie·Anzar KhanStefan Hecht
Apr 28, 2006·Chembiochem : a European Journal of Chemical Biology·Christian Renner, Luis Moroder
Jun 7, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Christel NonnenbergIrmgard Frank
Jun 30, 2006·The Journal of Physical Chemistry. a·Christina R Crecca, Adrian E Roitberg
Dec 21, 2006·The Journal of Chemical Physics·Salomon R Billeter, Daniel Egli
May 10, 2007·Journal of the American Chemical Society·Gerrit GroenhofMichael A Robb
May 12, 2007·The Journal of Chemical Physics·Phineus R L Markwick, Nikos L Doltsinis
Nov 8, 2007·The Journal of Physical Chemistry. a·Christina M StuartRichard A Mathies
Jul 26, 2008·Nature Nanotechnology·Wesley R Browne, Ben L Feringa
Jul 26, 2008·Nature Nanotechnology·Miriam Del ValleGianaurelio Cuniberti
Oct 15, 2008·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Marcus BöckmannDominik Marx
Jan 9, 2009·Journal of Molecular Graphics & Modelling·Luoxin WangXiaogong Wang
Jan 29, 2009·Angewandte Chemie·Hans Martin Senn, Walter Thiel
Sep 1, 2007·Journal of Chemical Theory and Computation·Marcus BöckmannDominik Marx

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Citations

Jan 5, 2011·The Journal of Chemical Physics·M DubeckýI Štich
Apr 26, 2013·The Journal of Chemical Physics·Enrique AbadJosé Ortega
Dec 20, 2012·The Journal of Chemical Physics·Marcus BöckmannDominik Marx
Dec 18, 2013·The Journal of Chemical Physics·Yan Li, Bernd Hartke
Dec 5, 2012·The Journal of Chemical Physics·Ai-Hua GaoKe-Li Han
Aug 21, 2014·Biophysical Journal·Mithun Biswas, Irene Burghardt
Jul 19, 2016·The Journal of Physical Chemistry Letters·Addie KingslandLutz Maibaum
Jan 28, 2010·Journal of the American Chemical Society·Harald NieberNikos L Doltsinis
Aug 21, 2016·The Journal of Physical Chemistry Letters·Evgenii TitovPeter Saalfrank
Jan 25, 2017·Journal of Chemical Theory and Computation·Magdalena StaniszewskaJulien Guthmuller
Mar 22, 2016·Physical Chemistry Chemical Physics : PCCP·Chavdar SlavovJosef Wachtveitl
Jun 10, 2016·Physical Chemistry Chemical Physics : PCCP·Luís DuarteIgor Reva
Oct 26, 2012·Angewandte Chemie·Reinhard J Maurer, Karsten Reuter
Mar 27, 2010·Angewandte Chemie·Marcus BöckmannDominik Marx
Oct 4, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Rachel Crespo-OteroWolfram Sander
Oct 6, 2018·Physical Chemistry Chemical Physics : PCCP·Xiaojuan PangFuli Li
Dec 24, 2018·Chemistry : a European Journal·Saeed Amirjalayer, Wybren Jan Buma
Sep 17, 2010·Physical Chemistry Chemical Physics : PCCP·Robert TuranskýDominik Marx
Oct 29, 2011·Journal of Molecular Modeling·Patrick DuchsteinDirk Zahn
Oct 20, 2011·Chemical Society Reviews·H M Dhammika Bandara, Shawn C Burdette
Oct 25, 2011·Physical Chemistry Chemical Physics : PCCP·Enrico TapaviczaFilipp Furche
Jun 14, 2013·Physical Chemistry Chemical Physics : PCCP·José A GámezWalter Thiel
Mar 15, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Amanda J NeukirchJames P Lewis
Jun 27, 2020·Physical Chemistry Chemical Physics : PCCP·Mattia BondanzaBenedetta Mennucci
Aug 5, 2020·Journal of Computational Chemistry·Oskar KlajaAna-Nicoleta Bondar
Feb 26, 2019·Nature Protocols·Ido CarmiShai Berlin
Apr 17, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sebastian BraunDominik Marx
Oct 19, 2011·Physical Chemistry Chemical Physics : PCCP·M DubeckýI Štich
Jun 22, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Miquel MorenoJosé M Lluch
Feb 15, 2012·Journal of Computational Chemistry·Valentina CantatoreMaurizio Persico
Jun 2, 2017·Angewandte Chemie·Manuel D PescherJens Bredenbeck
Sep 11, 2019·Beilstein Journal of Organic Chemistry·Esther NielandBernd M Schmidt
Apr 30, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Basile F E CurchodIvano Tavernelli
Jun 16, 2011·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Zhenggang LanWalter Thiel

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