Understanding the Interplay between the Nonvalence and Valence States of the Uracil Anion upon Monohydration

Anstöter, Cate S.; Matsika, Spiridoula

doi:10.1021/acs.jpca.0c07407

Understanding the Interplay between the Nonvalence and Valence States of the Uracil Anion upon Monohydration

Journal Article · Mon Oct 26 04:00:00 EDT 2020 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.0c07407· OSTI ID:1853196

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Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States; OSTI
Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States

Not provided.

Research Organization:: Princeton Univ., NJ (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0019394; AC02-05CH11231

OSTI ID:: 1853196

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 44 Vol. 124; ISSN 1089-5639

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (47)

Energies of dipole-bound anionic states Gutowski, Maciej; Skurski, Piotr; Jordan, Kenneth D. International Journal of Quantum Chemistry, Vol. 64, Issue 2 https://doi.org/10.1002/(SICI)1097-461X(1997)64:2<183::AID-QUA5>3.0.CO;2-S	journal	January 1997
How to choose a one-electron basis set to reliably describe a dipole-bound anion Skurski, Piotr; Gutowski, Maciej; Simons, Jack International Journal of Quantum Chemistry, Vol. 80, Issue 4-5 https://doi.org/10.1002/1097-461X(2000)80:4/5<1024::AID-QUA51>3.0.CO;2-P	journal	January 2000
Observation of Mode-Specific Vibrational Autodetachment from Dipole-Bound States of Cold Anions Liu, Hong-Tao; Ning, Chuan-Gang; Huang, Dao-Ling Angewandte Chemie International Edition, Vol. 52, Issue 34 https://doi.org/10.1002/anie.201304695	journal	July 2013
Can electron attachment alter tautomeric equilibrium of guanine? Theoretical ab initio study Roehrig, G. H.; Oyler, N. A.; Adamowicz, L. Chemical Physics Letters, Vol. 225, Issue 1-3 https://doi.org/10.1016/0009-2614(94)00611-3	journal	July 1994
Theoretical ab initio calculations of the electron affinity of thymine Oyler, Nathan A.; Adamowicz, Ludwik Chemical Physics Letters, Vol. 219, Issue 3-4 https://doi.org/10.1016/0009-2614(94)87049-7	journal	March 1994
Structures and electron detachment energies of uracil anions Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. Chemical Physics Letters, Vol. 307, Issue 3-4 https://doi.org/10.1016/S0009-2614(99)00492-3	journal	July 1999
Anion spectroscopy of uracil, thymine and the amino-oxo and amino-hydroxy tautomers of cytosine and their water clusters Schiedt, J.; Weinkauf, R.; Neumark, D. M. Chemical Physics, Vol. 239, Issue 1-3 https://doi.org/10.1016/S0301-0104(98)00361-9	journal	December 1998
Excited electronic states and photophysics of uracil–water complexes Yoshikawa, Akihiko; Matsika, Spiridoula Chemical Physics, Vol. 347, Issue 1-3 https://doi.org/10.1016/j.chemphys.2007.09.059	journal	May 2008
Theoretical study on the transformation mechanism between dipole-bound and valence-bound anion states of small uracil–water clusters and their photoelectron spectra Motegi, Haruki; Takayanagi, Toshiyuki Journal of Molecular Structure: THEOCHEM, Vol. 907, Issue 1-3 https://doi.org/10.1016/j.theochem.2009.04.026	journal	August 2009
Fate of Dipole-Bound Anion States when Hydrated Anusiewicz, Iwona; Skurski, Piotr; Simons, Jack The Journal of Physical Chemistry A, Vol. 124, Issue 10 https://doi.org/10.1021/acs.jpca.0c00360	journal	February 2020
Role of Nonvalence States in the Ultrafast Dynamics of Isolated Anions Verlet, Jan R. R.; Anstöter, Cate S.; Bull, James N. The Journal of Physical Chemistry A, Vol. 124, Issue 18 https://doi.org/10.1021/acs.jpca.0c01260	journal	April 2020
Nonadiabatic Dynamics in Photodissociation of Hydroxymethyl in the 3 ² A(3p _x ) Rydberg State: A Nine-Dimensional Quantum Study Xie, Changjian; Malbon, Christopher L.; Xie, Daiqian The Journal of Physical Chemistry A, Vol. 123, Issue 10 https://doi.org/10.1021/acs.jpca.8b12184	journal	February 2019
Gas-Phase Synthesis and Characterization of the Methyl-2,2-dicyanoacetate Anion Using Photoelectron Imaging and Dipole-Bound State Autodetachment Anstöter, Cate S.; Verlet, Jan R. R. The Journal of Physical Chemistry Letters, Vol. 11, Issue 15 https://doi.org/10.1021/acs.jpclett.0c02036	journal	July 2020
Microhydration Prevents Fragmentation of Uracil and Thymine by Low-Energy Electrons Kočišek, J.; Pysanenko, A.; Fárník, M. The Journal of Physical Chemistry Letters, Vol. 7, Issue 17 https://doi.org/10.1021/acs.jpclett.6b01601	journal	August 2016
Sensitivity of Photoelectron Angular Distributions to Molecular Conformations of Anions Anstöter, Cate S.; Dean, Charlie R.; Verlet, Jan R. R. The Journal of Physical Chemistry Letters, Vol. 8, Issue 10 https://doi.org/10.1021/acs.jpclett.7b00726	journal	May 2017
Interactions of Electrons with Bare and Hydrated Biomolecules: From Nucleic Acid Bases to DNA Segments Gu, Jiande; Leszczynski, Jerzy; Schaefer, Henry F. Chemical Reviews, Vol. 112, Issue 11 https://doi.org/10.1021/cr3000219	journal	June 2012
Benchmarking the Electron Affinity of Uracil Gu, Jiande; Xie, Yaoming; Schaefer, Henry F. Journal of Chemical Theory and Computation, Vol. 10, Issue 2 https://doi.org/10.1021/ct400958d	journal	January 2014
Electron attachment to uracil: theoretical ab initio study Oyler, Nathan A.; Adamowicz, Ludwik The Journal of Physical Chemistry, Vol. 97, Issue 42 https://doi.org/10.1021/j100144a037	journal	October 1993
Excess Electron Attachment Induces Barrier-Free Proton Transfer in Binary Complexes of Uracil with H ₂ Se and H ₂ S but Not with H ₂ O Harańczyk, Maciej; Bachorz, Rafał; Rak, Janusz The Journal of Physical Chemistry B, Vol. 107, Issue 31 https://doi.org/10.1021/jp034640a	journal	July 2003
Intramolecular Electron Transfer from Dipole-Bound to Valence Orbitals: Uracil and 5-Chlorouracil Sommerfeld, Thomas The Journal of Physical Chemistry A, Vol. 108, Issue 42 https://doi.org/10.1021/jp049082u	journal	October 2004
Nonvalence Correlation-Bound Anion State of C ₆ F ₆ : Doorway to Low-Energy Electron Capture Voora, Vamsee K.; Jordan, Kenneth D. The Journal of Physical Chemistry A, Vol. 118, Issue 35 https://doi.org/10.1021/jp408386f	journal	November 2013
Theoretical Study on the Mechanism of Low-Energy Dissociative Electron Attachment for Uracil Takayanagi, Toshiyuki; Asakura, Tomoko; Motegi, Haruki The Journal of Physical Chemistry A, Vol. 113, Issue 16 https://doi.org/10.1021/jp808885x	journal	December 2008
Time-resolved radiation chemistry: femtosecond photoelectron spectroscopy of electron attachment and photodissociation dynamics in iodide–nucleobase clusters Kunin, Alice; Neumark, Daniel M. Physical Chemistry Chemical Physics, Vol. 21, Issue 14 https://doi.org/10.1039/C8CP07831A	journal	January 2019
Stabilization of very rare tautomers of uracil by an excess electron Bachorz, Rafał A.; Rak, Janusz; Gutowski, Maciej Physical Chemistry Chemical Physics, Vol. 7, Issue 10 https://doi.org/10.1039/b503745j	journal	January 2005
Vibrational Feshbach resonances in uracil and thymine Burrow, P. D.; Gallup, G. A.; Scheer, A. M. The Journal of Chemical Physics, Vol. 124, Issue 12 https://doi.org/10.1063/1.2181570	journal	March 2006
Coupled-cluster and explicitly correlated perturbation-theory calculations of the uracil anion Bachorz, Rafał A.; Klopper, Wim; Gutowski, Maciej The Journal of Chemical Physics, Vol. 126, Issue 8 https://doi.org/10.1063/1.2436890	journal	February 2007
Photoelectron spectroscopy of adiabatically bound valence anions of rare tautomers of the nucleic acid bases Li, Xiang; Bowen, Kit H.; Haranczyk, Maciej The Journal of Chemical Physics, Vol. 127, Issue 17 https://doi.org/10.1063/1.2795719	journal	November 2007
Photoelectron spectroscopy of hydrated adenine anions Eustis, Soren; Wang, Di; Lyapustina, Svetlana The Journal of Chemical Physics, Vol. 127, Issue 22 https://doi.org/10.1063/1.2806033	journal	December 2007
Vibronic effects in the photon energy‐dependent photoelectron spectra of the CH ₃ CN ⁻ dipole‐bound anion Bailey, Christopher G.; Dessent, Caroline E. H.; Johnson, Mark A. The Journal of Chemical Physics, Vol. 104, Issue 18 https://doi.org/10.1063/1.471415	journal	May 1996
Dipole bound, nucleic acid base anions studied via negative ion photoelectron spectroscopy Hendricks, J. H.; Lyapustina, S. A.; de Clercq, H. L. The Journal of Chemical Physics, Vol. 104, Issue 19 https://doi.org/10.1063/1.471482	journal	May 1996
The dipole bound-to-covalent anion transformation in uracil Hendricks, J. H.; Lyapustina, S. A.; de Clercq, H. L. The Journal of Chemical Physics, Vol. 108, Issue 1 https://doi.org/10.1063/1.475360	journal	January 1998
Time-resolved radiation chemistry: Dynamics of electron attachment to uracil following UV excitation of iodide-uracil complexes King, Sarah B.; Yandell, Margaret A.; Stephansen, Anne B. The Journal of Chemical Physics, Vol. 141, Issue 22 https://doi.org/10.1063/1.4903197	journal	December 2014
Photodissociation dynamics of the iodide-uracil (I ⁻ U) complex Li, Wei-Li; Kunin, Alice; Matthews, Edward The Journal of Chemical Physics, Vol. 145, Issue 4 https://doi.org/10.1063/1.4959858	journal	July 2016
Theoretical approaches for treating non-valence correlation-bound anions Voora, Vamsee K.; Kairalapova, Arailym; Sommerfeld, Thomas The Journal of Chemical Physics, Vol. 147, Issue 21 https://doi.org/10.1063/1.4991497	journal	December 2017
Dynamics of electron attachment and photodissociation in iodide-uracil-water clusters via time-resolved photoelectron imaging Kunin, Alice; Li, Wei-Li; Neumark, Daniel M. The Journal of Chemical Physics, Vol. 149, Issue 8 https://doi.org/10.1063/1.5040673	journal	August 2018
Time-resolved dynamics in iodide-uracil-water clusters upon excitation of the nucleobase Kunin, Alice; McGraw, Valerie S.; Lunny, Katharine G. The Journal of Chemical Physics, Vol. 151, Issue 15 https://doi.org/10.1063/1.5120706	journal	October 2019
Ultrafast 25-fs relaxation in highly excited states of methyl azide mediated by strong nonadiabatic coupling Peters, William K.; Couch, David E.; Mignolet, Benoit Proceedings of the National Academy of Sciences, Vol. 114, Issue 52 https://doi.org/10.1073/pnas.1712566114	journal	November 2017
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny Molecular Physics, Vol. 113, Issue 2 https://doi.org/10.1080/00268976.2014.952696	journal	September 2014
Interacting Rydberg and valence states in radicals and molecules: experimental and theoretical studies Reisler, Hanna; Krylov, Anna I. International Reviews in Physical Chemistry, Vol. 28, Issue 2 https://doi.org/10.1080/01442350902989170	journal	April 2009
Molecular Photoelectron Spectroscopy Turner, D. W. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 268, Issue 1184 https://doi.org/10.1098/rsta.1970.0059	journal	November 1970
Mode-Specific Vibrational Autodetachment Following Excitation of Electronic Resonances by Electrons and Photons Anstöter, Cate S.; Mensa-Bonsu, Golda; Nag, Pamir Physical Review Letters, Vol. 124, Issue 20 https://doi.org/10.1103/PhysRevLett.124.203401	journal	May 2020
DNA Strand Breaks Induced by 0–4 eV Electrons: The Role of Shape Resonances Martin, Frédéric; Burrow, Paul D.; Cai, Zhongli Physical Review Letters, Vol. 93, Issue 6 https://doi.org/10.1103/PhysRevLett.93.068101	journal	August 2004
XSEDE: Accelerating Scientific Discovery Towns, John; Cockerill, Timothy; Dahan, Maytal Computing in Science & Engineering, Vol. 16, Issue 5 https://doi.org/10.1109/MCSE.2014.80	journal	September 2014
Resonant Formation of DNA Strand Breaks by Low-Energy (3 to 20 eV) Electrons Boudaïffa, B. Science, Vol. 287, Issue 5458 https://doi.org/10.1126/science.287.5458.1658	journal	March 2000
Dipole-bound anions: formed by Rydberg electron transfer (RET) and studied by velocity map imaging–anion photoelectron spectroscopy (VMI–aPES) Ciborowski, Sandra M.; Liu, Gaoxiang; Graham, Jacob D. The European Physical Journal D, Vol. 72, Issue 8 https://doi.org/10.1140/epjd/e2018-90182-y	journal	August 2018
Ground-State Dipole-Bound Anions DesfranÇOis, Charles; Abdoul-Carime, Hassan; Schermann, Jean-Pierre International Journal of Modern Physics B, Vol. 10, Issue 12 https://doi.org/10.1142/S0217979296000520	journal	May 1996
T HEORY OF D IPOLE -B OUND A NIONS Jordan, Kenneth D.; Wang, Feng Annual Review of Physical Chemistry, Vol. 54, Issue 1 https://doi.org/10.1146/annurev.physchem.54.011002.103851	journal	October 2003

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