Abstract
Multi-photon ionization experiments have been carried out on thymine-water clusters in the gas phase. Metastable H2O loss from T+(H2O) n was observed at n ≥ 3 only. Ab initio quantum-chemical calculations of a large range of optimized T+(H2O) n conformers have been performed up to n = 4, enabling binding energies of water to be derived. These decrease smoothly with n, consistent with the general trend of increasing metastable H2O loss in the experimental data. The lowest-energy conformers of T+(H2O)3 and T+(H2O)4 feature intermolecular bonding via charge-dipole interactions, in contrast with the purely hydrogen-bonded neutrals. We found no evidence for a closed hydration shell at n = 4, also contrasting with studies of neutral clusters.
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V.G. Stavros, J.R.R. Verlet, Ann. Rev. Phys. Chem. 67, 211 (2016)
I. Hunig, C. Plutzer, K.A. Seefeld, D. Lowenich, M. Nispel, K. Kleinermanns, Chem. Phys. Chem. 5, 1427 (2004)
A.M. Rasmussen, M.C. Lind, S. Kim, H.F. Schaefer, J. Chem. Theory Comput. 6, 93 (2010)
Y. Nosenko, M. Kunitski, B. Brutschy, J. Phys. Chem. A 115, 9429 (2011)
B. Barc, M. Ryszka, J.C. Poully, E. Jabbour Al Maalouf, Z. El Otell, J. Tabet, R. Parajuli, P.J.M. Van Der Burgt, P. Limão-Vieira, P. Cahillane, M. Dampc, N.J. Mason, S. Eden, Int. J. Mass Spectrom. 365, 194 (2014)
R.E. Continetti, Int. Rev. Phys. Chem. 17, 227 (1998)
R.G. Cooks, J.H. Beynon, R.M. Caprioli, G.R. Lester, Metastable Ions (Elsevier, Amsterdam, 1973)
E. Bruzzi, G. Raggi, R. Parajuli, A.J. Stace, J. Phys. Chem. A 118, 852 (2014)
S. Ishiuchi, M. Sakai, K. Daigoku, K. Hashimoto, M. Fujii, J. Chem. Phys. 127, 234304 (2007)
N.J. Kim, Y.S. Kim, G. Jeong, T.K. Ahn, S.K. Kim, Int. J. Mass Spectrom. 219, 11 (2002)
J. Jose Serrano-Perez, R. Gonzalez-Luque, M. Merchan, L. Serrano-Andres, J. Phys. Chem. B 111, 11880 (2007)
K. Khistyaev, A. Golan, K.B. Bravaya, N. Orms, A.I. Krylov, M. Ahmed, J. Phys. Chem. A 117, 6789 (2013)
A. Golan, K.B. Bravaya, R. Kudirka, O. Kostko, S.R. Leone, A.I. Krylov, M. Ahmed, Nat. Chem. 4, 323 (2012)
R.H. Duncan Lyngdoh, H.F. Schaefer, Acc. Chem. Res. 42, 563 (2009)
K. Khistyaev, K.B. Bravaya, E. Kamarchik, O. Kostko, M. Ahmed, A.I. Krylov, Faraday Discuss. 150, 31 (2011)
D.M. Close, C.E. Crespo-Hernández, L. Gorb, J. Leszczynski, J. Phys. Chem. A 112, 4405 (2008)
B. Barc, M. Ryszka, J. Spurrell, M. Dampc, P. Limão-Vieira, R. Parajuli, N.J. Mason, S. Eden, J. Chem. Phys. 139, 244311 (2013)
M. Ryszka, R. Pandey, C. Rizk, J. Tabet, B. Barc, M. Dampc, N.J. Mason, S. Eden, Int. J. Mass Spectrom. 396, 48 (2016)
P. Colarusso, K. Zhang, B. Guo, P.E. Bernath, Chem. Phys. Lett. 269, 39 (1997)
Y. Ibrahim, R. Mabrouki, M. Meot-Ner, M.S. El-Shall, J. Phys. Chem. A, 111, 1006 (2007)
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, R.A. Gaussian 09, Gaussian, Inc., Wallingford, CT, 2009
H.W. Jochims, M. Schwell, H. Baumgärtel, S. Leach, Chem. Phys. 314, 263 (2005)
L. Belau, K.R. Wilson, S.R. Leone, M. Ahmed, J. Phys. Chem. A 111, 756 (2007)
K.W. Choi, J.H. Lee, S.K. Kim, J. Am. Chem. Soc. 127, 15674 (2005)
S.K. Kim, W. Lee, D.R. Herschbach, J. Phys. Chem. 100, 793 (1996)
N.S. Hush, A.S. Cheung, Chem. Phys. Lett. 34, 11 (1975)
J.C. Lopez, M.I. Pena, M.E. Sanz, J.L. Alonso, J. Chem. Phys. 126, 191103 (2007)
J.C. Lopez, J.L. Alonso, I. Pena, V. Vaquero, Phys. Chem. Chem. Phys. 12, 1412 (2010)
N.J. Kim, Bull. Korean Chem. Soc. 27, 1009 (2006)
R. Mota, R. Parafita, A. Giuliani, M.J. Hubin-Franskin, J.M.C. Lourenco, G. Garcia, S.V. Hoffmann, N.J. Mason, P.A. Ribeiro, M. Raposo, P. Limao-Vieira, Chem. Phys. Lett. 416, 15 (2005)
M. Liu, T. Li, F.S. Amegayibor, D.S. Cardoso, Y. Fu, J.K. Lee, J. Org. Chem. 73, 9283 (2008)
J.J. Manura, D.J. Manura, Scientific Instrument Services Isotope Distribution Calculator, http://www.sisweb.com/mstools/isotope.htm, 2016
H. Kang, K.T. Lee, B. Jung, Y.J. Ko, S.K. Kim, H. Kang, K.T. Lee, B. Jung, Y.J. Ko, S.K. Kim, J. Am. Chem. Soc. 124, 12958 (2002)
J. González-Vázquez, L. González, E. Samoylova, T. Schultz, Phys. Chem. Chem. Phys. 11, 3927 (2009)
Y.G. He, C.Y. Wu, W. Kong, J. Phys. Chem. A 108, 943 (2004)
M. Ligare, F. Siouri, O. Bludsky, D. Nachtigallova, M.S. de Vries, Phys. Chem. Chem. Phys. 17, 2433 (2015)
M. Etinski, C.M. Marian, Phys. Chem. Chem. Phys. 12, 4915 (2010)
M. Ryszka, Radiation Induced Processes in Biomolecules and Clusters in Controlled Beams, Ph.D. Thesis, The Open University (2016)
S. Heinbuch, F. Dong, J.J. Rocca, E.R. Bernstein, J. Chem. Phys. 126, 244301 (2007)
S. Kim, W. Lee, D. Herschbach, J. Phys. Chem. 3654, 7933 (1996)
K.E. Riley, P. Hobza, J. Phys. Chem. A 111, 8257 (2007)
M. Kabelác, P. Hobza, Phys. Chem. Chem. Phys. 9, 903 (2007)
S. Kim, S.E. Wheeler, H.F. Schaefer, J. Chem. Phys. 124, 204310 (2006)
D.M. Close, C.E. Crespo-Hernández, L. Gorb, J. Leszczynski, J. Phys. Chem. A 110, 7485 (2006)
O. Dopfer, Z. Phys. Chem. Int. 219, 12 (2005)
V. Vizcaino, J.C. Poully, J.Y. Chesnel, A. Domaracka, S. Maclot, A. Méry, J. Rangama, P. Rousseau, L. Adoui, B.A. Huber, Int. J. Mass Spectrom. 365, 181 (2014)
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Contribution to the Topical Issue “Dynamics of Systems at the Nanoscale”, edited by Andrey Solov’yov and Andrei Korol.
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Pandey, R., Lalande, M., Ryszka, M. et al. Stabilities of nanohydrated thymine radical cations: insights from multiphoton ionization experiments and ab initio calculations. Eur. Phys. J. D 71, 190 (2017). https://doi.org/10.1140/epjd/e2017-70827-1
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DOI: https://doi.org/10.1140/epjd/e2017-70827-1