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

Title: Two-dimensional electronic-vibrational spectroscopic study of conical intersection dynamics: an experimental and electronic structure study

Abstract

The relaxation from the lowest singlet excited state of the triphenylmethane dyes, crystal violet and malachite green, is studied via two-dimensional electronic-vibrational (2DEV) spectroscopy.

Authors:
ORCiD logo [1];  [2];  [1]; ORCiD logo [3];  [1];  [2]; ORCiD logo [1]
  1. Department of Chemistry, University of California, Berkeley, USA, Molecular Biophysics and Integrated Bioimaging Division
  2. Department of Chemistry, University of California, Berkeley, USA
  3. James Franck Institute, University of Chicago, Illinois 60637, USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1477209
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 21 Journal Issue: 26; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Wu, Eric C., Ge, Qinghui, Arsenault, Eric A., Lewis, Nicholas H. C., Gruenke, Natalie L., Head-Gordon, Martin J., and Fleming, Graham R. Two-dimensional electronic-vibrational spectroscopic study of conical intersection dynamics: an experimental and electronic structure study. United Kingdom: N. p., 2019. Web. doi:10.1039/C8CP05264F.
Wu, Eric C., Ge, Qinghui, Arsenault, Eric A., Lewis, Nicholas H. C., Gruenke, Natalie L., Head-Gordon, Martin J., & Fleming, Graham R. Two-dimensional electronic-vibrational spectroscopic study of conical intersection dynamics: an experimental and electronic structure study. United Kingdom. doi:10.1039/C8CP05264F.
Wu, Eric C., Ge, Qinghui, Arsenault, Eric A., Lewis, Nicholas H. C., Gruenke, Natalie L., Head-Gordon, Martin J., and Fleming, Graham R. Wed . "Two-dimensional electronic-vibrational spectroscopic study of conical intersection dynamics: an experimental and electronic structure study". United Kingdom. doi:10.1039/C8CP05264F.
@article{osti_1477209,
title = {Two-dimensional electronic-vibrational spectroscopic study of conical intersection dynamics: an experimental and electronic structure study},
author = {Wu, Eric C. and Ge, Qinghui and Arsenault, Eric A. and Lewis, Nicholas H. C. and Gruenke, Natalie L. and Head-Gordon, Martin J. and Fleming, Graham R.},
abstractNote = {The relaxation from the lowest singlet excited state of the triphenylmethane dyes, crystal violet and malachite green, is studied via two-dimensional electronic-vibrational (2DEV) spectroscopy.},
doi = {10.1039/C8CP05264F},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 26,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C8CP05264F

Citation Metrics:
Cited by: 7 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Magnetic circular dichroism of the triphenylcarbenium ion and some symmetrically para-substituted derivatives
journal, April 1976


Probing the Interstate Coupling near a Conical Intersection by Optical Spectroscopy
journal, August 2016

  • Farag, Marwa H.; Jansen, Thomas L. C.; Knoester, Jasper
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 17
  • DOI: 10.1021/acs.jpclett.6b01463

Die Viskositätsabhängigkeit der Fluoreszenzquantenausbeuten einiger Farbstoffsysteme
journal, July 1971


Two-color two-dimensional Fourier transform electronic spectroscopy with a pulse-shaper
journal, January 2008

  • Myers, Jeffrey A.; Lewis, Kristin L.; Tekavec, Patrick F.
  • Optics Express, Vol. 16, Issue 22
  • DOI: 10.1364/OE.16.017420

Resonance Raman spectrum of crystal violet
journal, December 1979

  • Angeloni, L.; Smulevich, G.; Marzocchi, M. P.
  • Journal of Raman Spectroscopy, Vol. 8, Issue 6
  • DOI: 10.1002/jrs.1250080603

Coherent Control of Retinal Isomerization in Bacteriorhodopsin
journal, September 2006


Ultrafast Deactivation of an Excited Cytosine−Guanine Base Pair in DNA
journal, May 2007

  • Groenhof, Gerrit; Schäfer, Lars V.; Boggio-Pasqua, Martial
  • Journal of the American Chemical Society, Vol. 129, Issue 21
  • DOI: 10.1021/ja069176c

Solvent effects on the visible absorption spectrum of crystal violet
journal, January 1981

  • Korppi-Tommola, J.; Yip, R. W.
  • Canadian Journal of Chemistry, Vol. 59, Issue 2
  • DOI: 10.1139/v81-030

High pressure studies of the effect of viscosity on fluorescence efficiency in crystal violet and auramine O
journal, January 1977

  • Brey, L. A.; Schuster, G. B.; Drickamer, H. G.
  • The Journal of Chemical Physics, Vol. 67, Issue 6
  • DOI: 10.1063/1.435177

Observation of Electronic Excitation Transfer Through Light Harvesting Complex II Using Two-Dimensional Electronic–Vibrational Spectroscopy
journal, October 2016

  • Lewis, Nicholas H. C.; Gruenke, Natalie L.; Oliver, Thomas A. A.
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 20
  • DOI: 10.1021/acs.jpclett.6b02280

Femtosecond study of S2 fluorescence in malachite green in solutions
journal, June 1998


Excited-State Dynamics of Cytosine Reveal Multiple Intrinsic Subpicosecond Pathways
journal, December 2008


Determining the static electronic and vibrational energy correlations via two-dimensional electronic-vibrational spectroscopy
journal, May 2015

  • Dong, Hui; Lewis, Nicholas H. C.; Oliver, Thomas A. A.
  • The Journal of Chemical Physics, Vol. 142, Issue 17
  • DOI: 10.1063/1.4919684

Quantum Mechanical Wave Packet Dynamics at a Conical Intersection with Strong Vibrational Dissipation
journal, January 2016


Picosecond recovery dynamics of malachite green
journal, March 1976


Tracking of the Nuclear Wavepacket Motion in Cyanine Photoisomerization by Ultrafast Pump–Dump–Probe Spectroscopy
journal, June 2011

  • Wei, Zhengrong; Nakamura, Takumi; Takeuchi, Satoshi
  • Journal of the American Chemical Society, Vol. 133, Issue 21
  • DOI: 10.1021/ja110716b

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 2
  • DOI: 10.1063/1.464304

Force Fields for “Ultrafast” Photochemistry:  The S 2 (1B u ) → S 1 (2A g ) → S 0 (1A g ) Reaction Path for all - trans -Hexa-1,3,5-triene
journal, November 1997

  • Garavelli, Marco; Celani, Paolo; Bernardi, Fernando
  • Journal of the American Chemical Society, Vol. 119, Issue 47
  • DOI: 10.1021/ja971280u

Primary processes underlying the photostability of isolated DNA bases: Adenine
journal, June 2006

  • Satzger, H.; Townsend, D.; Zgierski, M. Z.
  • Proceedings of the National Academy of Sciences, Vol. 103, Issue 27
  • DOI: 10.1073/pnas.0602663103

Measuring correlated electronic and vibrational spectral dynamics using line shapes in two-dimensional electronic-vibrational spectroscopy
journal, May 2015

  • Lewis, Nicholas H. C.; Dong, Hui; Oliver, Thomas A. A.
  • The Journal of Chemical Physics, Vol. 142, Issue 17
  • DOI: 10.1063/1.4919686

Following Coupled Electronic-Nuclear Motion through Conical Intersections in the Ultrafast Relaxation of β-Apo-8′-carotenal
journal, July 2015

  • Oliver, Thomas A. A.; Fleming, Graham R.
  • The Journal of Physical Chemistry B, Vol. 119, Issue 34
  • DOI: 10.1021/acs.jpcb.5b04893

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014


Isomers of Crystal Violet Ion. Their Absorption and Re-emission of Light
journal, August 1942

  • Lewis, Gilbert N.; Magel, Theodore T.; Lipkin, David
  • Journal of the American Chemical Society, Vol. 64, Issue 8
  • DOI: 10.1021/ja01260a009

The temperature-dependent red-shift of the visible absorption spectra of crystal violet in alcohol solutions
journal, February 1984


S1-lifetimes of triphenylmethane and indigo dyes determined by the two-photon-fluorescence technique
journal, January 1977


Correlating the motion of electrons and nuclei with two-dimensional electronic-vibrational spectroscopy
journal, June 2014

  • Oliver, T. A. A.; Lewis, N. H. C.; Fleming, G. R.
  • Proceedings of the National Academy of Sciences, Vol. 111, Issue 28
  • DOI: 10.1073/pnas.1409207111

Two-dimensional electronic-vibrational spectra: modeling correlated electronic and nuclear motion
journal, January 2015

  • Terenziani, F.; Painelli, A.
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 19
  • DOI: 10.1039/C5CP01485A

Resonance Raman spectrum of a deuterated crystal violet: [ p (CH 3 ) 2 N•C 6 D 4 ] 3 C + Cl
journal, March 1981

  • Sunder, S.; Bernstein, H. J.
  • Canadian Journal of Chemistry, Vol. 59, Issue 6
  • DOI: 10.1139/v81-140

Implementation of time-dependent density functional response equations
journal, May 1999

  • van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J.
  • Computer Physics Communications, Vol. 118, Issue 2-3
  • DOI: 10.1016/S0010-4655(99)00187-3

Direct Observation and Control of Ultrafast Photoinduced Twisted Intramolecular Charge Transfer (TICT) in Triphenyl-Methane Dyes
journal, October 2012

  • Li, Guifeng; Magana, Donny; Dyer, R. Brian
  • The Journal of Physical Chemistry B, Vol. 116, Issue 41
  • DOI: 10.1021/jp307091f

Natural transition orbitals
journal, March 2003

  • Martin, Richard L.
  • The Journal of Chemical Physics, Vol. 118, Issue 11
  • DOI: 10.1063/1.1558471

Subnanosecond fluorescence quenching of dye molecules in solution
journal, August 1977

  • Yu, W.; Pellegrino, F.; Grant, M.
  • The Journal of Chemical Physics, Vol. 67, Issue 4
  • DOI: 10.1063/1.435040

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
journal, November 2005

  • Dreuw, Andreas; Head-Gordon, Martin
  • Chemical Reviews, Vol. 105, Issue 11
  • DOI: 10.1021/cr0505627

Two-Dimensional Electronic-Vibrational Spectroscopy of Chlorophyll a and b
journal, February 2016

  • Lewis, Nicholas H. C.; Fleming, Graham R.
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 5
  • DOI: 10.1021/acs.jpclett.6b00037

Surface-Hopping Dynamics Simulations of Malachite Green: A Triphenylmethane Dye
journal, May 2015

  • Xie, Bin-Bin; Xia, Shu-Hua; Liu, Li-Hong
  • The Journal of Physical Chemistry A, Vol. 119, Issue 22
  • DOI: 10.1021/acs.jpca.5b02549

Vibrationally Coherent Crossing and Coupling of Electronic States during Internal Conversion in β -Carotene
journal, May 2014


Time-dependent density-functional theory for molecules and molecular solids
journal, November 2009


The influence of polarization functions on molecular orbital hydrogenation energies
journal, January 1973

  • Hariharan, P. C.; Pople, J. A.
  • Theoretica Chimica Acta, Vol. 28, Issue 3
  • DOI: 10.1007/BF00533485

On the calculation of multiplet energies by the hartree-fock-slater method
journal, January 1977

  • Ziegler, Tom; Rauk, Arvi; Baerends, Evert J.
  • Theoretica Chimica Acta, Vol. 43, Issue 3
  • DOI: 10.1007/BF00551551

Effect of pressure on viscosity-dependent dye fluorescence
journal, March 1977


Potential-energy surfaces for ultrafast photochemistry Static and dynamic aspects
journal, January 1998

  • Garavelli, Marco; Bernardi, Fernando; Olivucci, Massimo
  • Faraday Discussions, Vol. 110
  • DOI: 10.1039/a802270d

Ultrafast Nonradiative Decay of Electronically Excited States of Malachite Green: Ab Initio Calculations
journal, August 2011

  • Nakayama, Akira; Taketsugu, Tetsuya
  • The Journal of Physical Chemistry A, Vol. 115, Issue 32
  • DOI: 10.1021/jp203415m

The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals
journal, March 2003

  • Shao, Yihan; Head-Gordon, Martin; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 118, Issue 11
  • DOI: 10.1063/1.1545679

Ab Initio Molecular Dynamics and Time-Resolved Photoelectron Spectroscopy of Electronically Excited Uracil and Thymine
journal, August 2007

  • Hudock, Hanneli R.; Levine, Benjamin G.; Thompson, Alexis L.
  • The Journal of Physical Chemistry A, Vol. 111, Issue 34
  • DOI: 10.1021/jp0723665

Luminescent decay kinetics of malachite green on a picosecond time scale
journal, January 1979


Microviscosity inside a Nanocavity: A Femtosecond Fluorescence Up-Conversion Study of Malachite Green
journal, November 2010

  • Rafiq, Shahnawaz; Yadav, Rajeev; Sen, Pratik
  • The Journal of Physical Chemistry B, Vol. 114, Issue 44
  • DOI: 10.1021/jp1037238

Time-dependent density functional theory within the Tamm–Dancoff approximation
journal, December 1999


Characterization of a Conical Intersection in a Charge-Transfer Dimer with Two-Dimensional Time-Resolved Stimulated Raman Spectroscopy
journal, June 2014

  • Hoffman, David P.; Ellis, Scott R.; Mathies, Richard A.
  • The Journal of Physical Chemistry A, Vol. 118, Issue 27
  • DOI: 10.1021/jp5041986

Singlet exciton diffusion in MEH-PPV films studied by exciton–exciton annihilation
journal, December 2006


Symmetry-breaking solvent effects on the electronic structure and spectra of a series of triphenylmethane dyes
journal, March 1992

  • Lueck, Horst B.; McHale, Jeanne L.; Edwards, W. D.
  • Journal of the American Chemical Society, Vol. 114, Issue 7
  • DOI: 10.1021/ja00033a007

Picosecond internal conversion in crystal violet
journal, January 1974


Theory of electronic relaxation in solution in the absence of an activation barrier
journal, June 1983

  • Bagchi, Biman; Fleming, Graham R.; Oxtoby, David W.
  • The Journal of Chemical Physics, Vol. 78, Issue 12
  • DOI: 10.1063/1.444729

Time-Dependent Density Functional Theory
journal, June 2004


Intersection of potential energy surfaces in polyatomic molecules
journal, January 1963

  • Herzberg, G.; Longuet-Higgins, H. C.
  • Discussions of the Faraday Society, Vol. 35
  • DOI: 10.1039/df9633500077

Diabolical conical intersections
journal, October 1996


Conical intersection dynamics of the primary photoisomerization event in vision
journal, September 2010

  • Polli, Dario; Altoè, Piero; Weingart, Oliver
  • Nature, Vol. 467, Issue 7314
  • DOI: 10.1038/nature09346

Ultrafast Relaxation Dynamics from the S 2 State of Malachite Green Studied with Femtosecond Upconversion Spectroscopy
journal, May 2003

  • Bhasikuttan, Achikanath C.; Sapre, Avinash V.; Okada, Tadashi
  • The Journal of Physical Chemistry A, Vol. 107, Issue 17
  • DOI: 10.1021/jp034486s