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2013 | 11 | 2 | 171-179
Tytuł artykułu

A theoretical study on the red- and blue-shift hydrogen bonds of cis-trans formic acid dimer in excited states

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
The excited states of cis-trans formic acid dimer and its monomers have been investigated by time-dependent density functional theory (TDDFT) method. The formation of intermolecular hydrogen bonds O1-H1...O2=C2 and C2-H2...O4=C1 induces bond length lengthening of the groups related to the hydrogen bond, while that of the C2-H2 group is shortened. It is demonstrated that the red-shift hydrogen bond O1-H1...O2=C2 and blue-shift hydrogen bond C2-H2...O4=C1 are both weakened when excited to the S1 state. Moreover, it is found that the groups related to the formation of red-shift hydrogen bond O1-H1...O2=C2 are both strengthened in the S1 state, while the groups related to the blue-shift hydrogen bond C2-H2...O4=C1 are both weakened. This will provide information for the photochemistry and photophysical study of red- and blue-shift hydrogen bond. [...]
Wydawca
Czasopismo
Rocznik
Tom
11
Numer
2
Strony
171-179
Opis fizyczny
Daty
wydano
2013-02-01
online
2012-11-29
Twórcy
  • Department of Physics, Henan Normal University, Xinxiang, 453007, Henan, People’s Republic of China
autor
  • Department of Physics, Henan Normal University, Xinxiang, 453007, Henan, People’s Republic of China , yfliu_htu@163.com
Bibliografia
  • [1] P. Rodziewicz, N.L. Doltsinis, J. Phys. Chem. A 113, 6266 (2009) http://dx.doi.org/10.1021/jp9007575[Crossref]
  • [2] H. Basch, W.J. Stevens, J. Am. Chem. Soc. 113, 65 (1991) http://dx.doi.org/10.1021/ja00001a016[Crossref]
  • [3] G. J. Zhao, K.L. Han, ChemPhysChem. 9, 1842 (2008) http://dx.doi.org/10.1002/cphc.200800371[Crossref]
  • [4] C. E.H. Dessent, K. Müller-Dethlefs, Chem. Rev. 100, 3999 (2000) http://dx.doi.org/10.1021/cr990060r[Crossref]
  • [5] G. J. Zhao, K.L. Han, J. Chem. Theory. Comput. 5, 1955 (2009) http://dx.doi.org/10.1021/ct900216m[Crossref]
  • [6] Y. F. Liu, Y.G. Yang, K. Jiang, D.H. Shi, J.F. Sun, Phys. Chem. Chem. Phys. 13, 15299 (2011) http://dx.doi.org/10.1039/c1cp20729f[Crossref]
  • [7] G. J. Zhao, K.L. Han, Phys. Chem. Chem. Phys. 12, 8914 (2010) http://dx.doi.org/10.1039/b924549a[Crossref]
  • [8] E. V. Bakhmutova, V.I. Bakhmutov, N.V. Belkova, M. Besora, L.M. Epstein, A. Lledós, G.I. Nikonov, E.S. Shubina, J. Tomàs, E.V. Vorontsov, Chem. Eur. J. 10, 661 (2004) http://dx.doi.org/10.1002/chem.200305244[Crossref]
  • [9] G. J. Zhao, K.L. Han, J. Phys. Chem. A. 111, 2469 (2007) http://dx.doi.org/10.1021/jp068420j[Crossref]
  • [10] S. Mukherjee, S. Majumdar, D. Bhattacharyya, J. Phys. Chem. B. 109, 10484 (2005) http://dx.doi.org/10.1021/jp0446231[Crossref]
  • [11] G. J. Zhao, R.K. Chen, M.T. Sun, J.Y. Liu, G.Y. Li, Y.L. Gao, K.L. Han, X.C. Yang, L. Sun, Chem. Eur. J. 14, 6935 (2008) http://dx.doi.org/10.1002/chem.200701868[Crossref]
  • [12] G. Y. Li, G.J. Zhao, Y.H. Liu, K.L. Han, G.Z. He, J. Comput. Chem. 31, 1759 (2010) http://dx.doi.org/10.1002/jcc.21498[Crossref]
  • [13] Y. F. Liu, J.X. Ding, D.H. Shi, J.F. Sun, J. Phys. Chem. A 112, 6244 (2008) http://dx.doi.org/10.1021/jp8022919[Crossref]
  • [14] Y. F. Liu, Y.G. Yang, K. Jiang, D.H. Shi, J.F. Sun, Chem. Phys. Lett. 528, 53 (2012) http://dx.doi.org/10.1016/j.cplett.2012.01.018[Crossref]
  • [15] P. S. Murthy, J. Chem. Educ. 83, 1010 (2006) http://dx.doi.org/10.1021/ed083p1010[Crossref]
  • [16] G. J Zhao, J.Y. Liu, L.C. Zhou, K.L. Han, J. Phys. Chem. B 111, 8940 (2007) http://dx.doi.org/10.1021/jp0734530[Crossref]
  • [17] Y. F. Liu, J.X. Ding, D.H. Shi, J.F. Sun, J. Comput. Chem. 30, 2723 (2009) http://dx.doi.org/10.1002/jcc.21297[Crossref]
  • [18] G. J. Zhao, K.L. Han, Acc. Chem. Res. DOI:10.1021/ar200135h [Crossref]
  • [19] Y.F. Liu, Y.G. Yang, K. Jiang, D.H. Shi, J.F. Sun, Bull. Chem. Soc. Jpn. 84, 191 (2011) http://dx.doi.org/10.1246/bcsj.20100233[Crossref]
  • [20] R. M. Balabin, J. Phys. Chem. A 113, 4910 (2009) http://dx.doi.org/10.1021/jp9002643[Crossref]
  • [21] K. Marushkevich, L. Khriachtchev, J. Lundell, A. Domanskaya, M. Räsänen, J. Phys. Chem. A 114, 3495 (2010) http://dx.doi.org/10.1021/jp911515f[Crossref]
  • [22] I. Bakó, J. Hutter, G. Pálinkás, J. Phys. Chem. A 110, 2188 (2006) http://dx.doi.org/10.1021/jp0546352[Crossref]
  • [23] K. Marushkevich, L. Khriachtchev, J. Lundell, M. Räsänen, J. Am. Chem. Soc. 128, 12060 (2006) http://dx.doi.org/10.1021/ja064154b[Crossref]
  • [24] S. J. Grabowski, J. Phys. Org. Chem. 21, 694 (2008) http://dx.doi.org/10.1002/poc.1361[Crossref]
  • [25] D. Luckhaus, Phys. Chem. Chem. Phys. 12, 8537 (2010) http://dx.doi.org/10.1039/c001253j[Crossref]
  • [26] H. Basch, W.J. Stevens, J. Am. Chem. Soc. 113, 95 (1991) http://dx.doi.org/10.1021/ja00001a016[Crossref]
  • [27] J. E. Del Bene, W.L. Kochenour, J. Am. Chem. Soc. 98, 2041 (1976) http://dx.doi.org/10.1021/ja00424a003[Crossref]
  • [28] M. J. Fernandez-Berridi, J.J. Iruin, L. Irusta, J.M. Mercero, J.M. Ugald, J. Phys. Chem. A 106, 4187 (2002) http://dx.doi.org/10.1021/jp014128u[Crossref]
  • [29] D. Luckhaus, J. Phys. Chem. A 110, 3151 (2006) http://dx.doi.org/10.1021/jp054558a[Crossref]
  • [30] L. Senthilkumar, T.K. Ghanty, S.K. Ghosh, P. Kolandaivel, J. Phys. Chem. A 110, 12623 (2006) http://dx.doi.org/10.1021/jp061285q[Crossref]
  • [31] M. K. Hazra, T. Chakraborty, J. Phys. Chem. A 109, 7621 (2005) http://dx.doi.org/10.1021/jp0520244[Crossref]
  • [32] J. W. Keller, B.L. Harrod, S.A. Chowdhury, J. Phys. Chem. A 114, 13182 (2010) http://dx.doi.org/10.1021/jp1076214[Crossref]
  • [33] W. Qian, S. Krimm, J. Phys. Chem. A 102, 659 (1998) http://dx.doi.org/10.1021/jp973053k[Crossref]
  • [34] P. Bosi, G. Zerbi, J. Chem. Phys. 66, 3376 (1977) http://dx.doi.org/10.1063/1.434423[Crossref]
  • [35] W. Qian, S. Krimm, J. Phys. Chem. A 106, 6628 (2002) http://dx.doi.org/10.1021/jp020438g[Crossref]
  • [36] K. Marushkevich, L. Khriachtchev, M. Räsänen, J. Phys. Chem. A 111, 2041 (2007) http://dx.doi.org/10.1021/jp070363m[Crossref]
  • [37] P. Jedlovszky, J. Phys. Chem. B 101, 5429 (1997) http://dx.doi.org/10.1021/jp963906t[Crossref]
  • [38] J. Chocholoušová, V. Śpirko, P. Hobza, Phys. Chem. Chem. Phys. 6, 37 (2004) http://dx.doi.org/10.1039/b314148a[Crossref]
  • [39] P. P. Zhou, W.Y. Qiu, ChemPhysChem. 10, 1847 (2009) http://dx.doi.org/10.1002/cphc.200800870[Crossref]
  • [40] A. D. Becke, J. Chem. Phys. 98, 5648 (1993) http://dx.doi.org/10.1063/1.464913[Crossref]
  • [41] P. M.W. Gill, B.G. Johnson, J.A. Pople, M.J. Frisch, Chem. Phys. Lett. 197, 449 (1992) [Crossref]
  • [42] A. Schäfer, C. Huber, R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994) http://dx.doi.org/10.1063/1.467146[Crossref]
  • [43] O. Treutler, R. Ahlrichs, J. Chem. Phys. 102, 346 (1995) http://dx.doi.org/10.1063/1.469408[Crossref]
  • [44] A. P. Scott, L. Radom, J. Phys. Chem. 100, 16502 (1996) http://dx.doi.org/10.1021/jp960976r[Crossref]
  • [45] F. Weigend1, A. Köhn, C. Hättig, J. Chem. Phys. 116, 3175 (2002) http://dx.doi.org/10.1063/1.1445115[Crossref]
  • [46] V. Lemaur, M. Steel, D. Beljonne, J.-L. Brédas, J. Comil, J. Am. Chem. Soc. 127, 6077 (2005) http://dx.doi.org/10.1021/ja042390l[Crossref]
Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-012-0143-x
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