Zastosowanie topologicznej analizy funkcji lokalizacji elektronów (ELF) do badania struktury elektronowej molekuł

Berski, Sławomir

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Tytuł artykułu

Zastosowanie topologicznej analizy funkcji lokalizacji elektronów (ELF) do badania struktury elektronowej molekuł

Autorzy

Berski Sławomir

Treść / Zawartość

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Warianty tytułu

Application of topological analysis of electron localisation function (ELF) to study electronic structure of molecules

Języki publikacji

Abstrakty

In 1990 Becke and Edgecombe proposed a description of electron localisation in atomic and molecular systems based on the formalism of the second-order reduced density matrices in the form of Electron Localisation Function, ELF. In 1994 Silvi and Savin, of Pierre and Marie Curie University in Paris, presented how to describe local electronic structure of chemical bonds and how to classify them based on topological analysis of ELF, thereby used the methodology developed in 1970s by Bader to study the topology of molecular electron density. In 2003 Popelier formulated a capacious methodology: „Quantum Chemical Topology”, which groups under one umbrella all methods of computational quantum chemistry using concepts such as: attractor, basin of attractor, gradient vector field, gradient path, and in 2010 a conference was held, entitled: „Twenty Years ELF” referring to the 20 year period of reserach using the topological analysis of ELF. The author, since 1994 working – in collaboration with Prof. Silvi – on the application of the topological analysis of ELF for elucidation of electronic structure of molecules and mechanism of chemical reactions, discusses the methodology of research and presents example of the results concerning the nature of chemical bonding in molecular systems.

Słowa kluczowe

ELF funkcja lokalizacji elektronów topologia atraktor wiązanie chemiczne CuB

ELF electron localisation function topology attractor chemical bond CuB

Wydawca

Polskie Towarzystwo Chemiczne

Czasopismo

Wiadomości Chemiczne

Rocznik

2019

Tom

[Z] 73, 1-2

Strony

5--32

Opis fizyczny

Bibliogr. 131 poz., rys., tab., wykr.

Twórcy

autor

Berski Sławomir

slawomir.berski@chem.uni.wroc.pl

Wydział Chemii, Uniwersytet Wrocławski, ul. F. Joliot-Curie 14, 50-383 Wrocław

Bibliografia

[1] W. Heisenberg, Z. Angew. Phys., 1927, 43, 172.
[2] N. Bohr, Naturwiss., 1928, 16, 245.
[3] S.F. Boys, Rev. Mod. Phys., 1960, 32, 296.
[4] C. Edmiston, K. Ruedenberg, Rev. Mod. Phys., 1963, 35, 457.
[5] W. von Niessen, J. Chem. Phys., 1972, 56, 4290.
[6] J. Pipek, P.G. Mezey, J. Chem. Phys., 1989, 90, 4916.
[7] R. Hoffmann, P. Laszlo, Angew. Chem. Int. Ed., 1991, 30, 1.
[8] J. Itatani, J. Levesque, D. Zeidler, H. Niikura, H. Pepin, J.C. Kieffer, P.B. Corkum, D.M. Villeneuve, Nature, 2004, 432, 867.
[9] J.M. Zuo, M. Kim, M. O’Keeffe, J.C.H. Spence, Nature, 1999, 401, 49.
[10] E.R. Scerri, J. Chem. Educ., 2000, 77, 1492.
[11] J. Autschbach, J. Chem. Educ., 2012, 89, 1032.
[12] P. Hohenberg, W. Kohn, Phys. Rev., 1964, 136, B864.
[13] W. Kohn, L.J. Sham, Phys. Rev., 1965, 140, A1133.
[14] R.F.W. Bader, Atoms in Molecules. A Quantum Theory, Oxford University Press, 1990.
[15] A. Bach, D. Lentz, P. Luger, J. Phys. Chem. A, 2001, 105, 7405.
[16] I. Alkorta, J. Elguero, Struct. Chem., 2004, 15, 117.
[17] R.F.W. Bader, J. Phys. Chem. A, 2009, 113, 10391.
[18] J. Poater, J.J. Dannenberg, M. Sola, F.M. Bickelhaupt, Int. J. Chem. Model., 2008, 1, 63.
[19] R.F. Nalewajski, Information Theory of Molecular System, Elsevier, Amsterdam 2006.
[20] N.O.J. Malcolm, P.L.A. Popelier, Faraday Discuss., 2003, 124, 353.
[21] P.L.A. Popelier, F.M. Aicken, Chem. Phys. Chem., 2003, 4, 824.
[22] P.L.A. Popelier, On quantum chemical topology, [w:] Applications of Topological Methods in Molecular Chemistry, Challenges and Advances in Computational Chemistry and Physics. 22, R. Chauvin i in. (Red.), Springer International Publishing, Szwajcaria 2016.
[23] A.D. Becke, K.E. Edgecombe, J. Chem. Phys., 1990, 92, 5397.
[24] B. Silvi, A. Savin, Nature, 1994, 371, 683.
[25] A. Savin, B. Silvi, F. Colonna, Can. J. Chem., 1996, 74, 1088.
[26] S. Raub, G. Jansen, Theor. Chem. Acc., 2001, 106, 223.
[27] R. McWeeny, Rev. Mod. Phys, 1960, 32, 335.
[28] R. McWeeny, B. T. Sutcliffe, Methods of Molecular Quantum Mechanics, Academic Press: Londyn 1969.
[29] A.D. Becke, Int. J. Quantum Chem., 1983, 23, 1915.
[30] W.L. Luken, D.N. Beratan, Theor. Chim. Acta, 1984, 61, 265.
[31] W.L. Luken, J. C. Culberson, Theor. Chim. Acta, 1984, 66, 279.
[32] L. Cohen, J. Chem. Phys., 1979, 70, 788.
[33] A. Savin, J. Jepsen, O.K. Andersen, H. Preuss, H.G. von Schnering, Angew. Chem. Int. Ed., 1992, 31, 187.
[34] J.P. Perdew, A. Zunger, Phys. Rev., B, 1981, 23, 5048.
[35] C.F. Von Weizsacker, Z. Phys. A: Hadrons Nucl., 1934, 96, 431.
[36] Electron Localizability. Chemical bonding analysis in direct and momentum space, http://www2.cpfs.mpg.de/ELF/, dostęp 15.02.2019.
[37] R.H. Abraham, C.D. Shaw, Dynamics. The geometry of behavior, Wyd. 2, Addison-Wesley Publishing Company, The Advanced Book Program, California 1992.
[38] B. Silvi, J. Mol. Struct., 2002, 614, 3.
[39] R.F.W. Bader, H. Essen, J. Chem. Phys., 1984, 80, 1943.
[40] R. Daudel, H. Brion, S. Odiot, J. Chem. Phys., 1955, 23, 2080.
[41] C. Aslangul, R. Constanciel, R. Daudel, P. Kottis, Adv. Quantum Chem., 1972, 6, 93.
[42] C.E. Shannon, Bell Sys. Tech. J., 1948, 27, 379.
[43] The quantum theory of atoms in molecules: from solid state to DNA and drug design, C.F. Matta, R.J. Boyd (Red.), Weinheim: Wiley-VCH, 2007.
[44] R.F.W. Bader, S.G. Anderson, A.J. Duke, J. Am. Chem. Soc., 1979, 101, 1389.
[45] R.F.W. Bader, T.T. Nguyen-Dang, Y. Tal, J. Chem. Phys., 1979, 70, 4316.
[46] R.F.W. Bader, Y. Tal, S.G. Anderson, T.T. Nguyen-Dang, Isr. J. Chem., 1980, 19, 8.
[47] R.F.W. Bader, J. Chem. Phys., 1980, 73, 2871.
[48] Y. Tal, R.F.W. Bader, T.T. Nguyen-Dang, M. Ojha, S.G. Anderson, J. Chem. Phys., 1981, 74, 5162.
[49] A. Savin, A.D. Becke, J. Flad, R. Nesper, H. Preuss, H.G. von Schnering, Angew. Chem. Int. Ed., 1991, 30, 409.
[50] A. Savin, H.-J. Flad, J. Flad, H. Preuss, H.G. von Schnering, Angew. Chem. Int. Ed., 1992, 31, 185.
[51] S.R. Gadre, S.A. Kulkarni, R.K. Pathak, J. Chem. Phys., 1993, 98, 3574.
[52] R.F.W. Bader, S. Johnson, T.-H. Tang, P.L.A. Popelier, J. Phys. Chem., 1996, 100, 15398.
[53] M. Kohout, A. Savin, Int. J. Quant. Chem., 1996, 60, 875.
[54] X. Krokidis, S. Noury, B. Silvi, J. Phys. Chem. A, 1997, 101, 7277.
[55] M. Kohout, A. Savin, J. Comp. Chem., 1997, 18, 1431
[56] S. Noury, F. Colonna, A. Savin, B. Silvi, J. Mol. Str., 1998, 450, 59.
[57] P. Fuentalba, Int. J. Quant. Chem., 1998, 69, 559.
[58] J.K. Burdett, T.A. McCormick, J. Phys. Chem. A, 1998, 102, 6366.
[59] R. Llusar, A. Beltran, J. Andres, S. Noury, B. Silvi, J. Comp. Chem., 1999, 20, 1517.
[60] S. Noury, X. Krokidis, F. Fuster, B. Silvi, Comp.&Chem.,1999, 23, 597
[61] F. Fuster, A. Sevin, B. Silvi, J. Comp. Chem., 2000, 21, 509.
[62] F. Fuster, A. Sevin, B. Silvi, J. Phys. Chem. A, 2000, 104, 852.
[63] F. Fuster, B. Silvi, Chem. Phys., 2000, 252, 279.
[64] H. Chevreau, Chem. Phys. Lett., 2000, 322, 9.
[65] F. Fuster, B. Silvi, S. Berski, Z. Latajka, J. Mol. Str., 2000, 555, 75.
[66] B. Silvi, C. Gatti, J. Phys. Chem. A, 2000, 104, 947.
[67] R. Llusar, A. Beltran, J. Andres, F. Fuster, B. Silvi, J. Phys. Chem. A, 2001, 105, 9460.
[68] I. Fourre, B. Silvi, A. Sevin, H. Chevreau, J. Phys. Chem. A, 2002, 106, 2561.
[69] D.B. Chesnut, L.J. Bartolotti, Chem. Phys., 2002, 278, 101.
[70] B. Silvi, E.S. Kryachko, O. Tishchenko, F. Fuster, M.T. Nguyen, Mol. Phys., 2002, 100, 1659.
[71] S. Noury, B. Silvi, Inorg. Chem., 2002, 41, 2164.
[72] M. Kohout, F. R. Wagner, Y. Grin, Theor. Chem. Acc., 2002, 108, 150.
[73] V. Tsirelson, A. Stash, Chem. Phys. Lett., 2002, 351, 142.
[74] C. Lepetit, B. Silvi, R. Chauvin, J. Phys. Chem. A, 2003, 107, 464.
[75] E. Chamorro, P. Fuentalba, A. Savin, J. Comp. Chem., 2003, 24, 496.
[76] B. Silvi, J. Phys. Chem. A, 2003, 107, 3081.
[77] J. Pilme, B. Silvi, M.E. Alikhani, J. Phys. Chem. A, 2003, 107, 4506.
[78] J. Melin, P. Fuentalba, Int. J. Quant. Chem., 2003, 92, 381.
[79] M. Kohout, Int. J. Quant. Chem., 2004, 97, 651.
[80] J.C. Santos, W. Tiznado, R. Contreras, P. Fuentalba, J. Chem. Phys., 2004, 120, 1670.
[81] R.J. Gillespie, S. Noury, J. Pilme, B. Silvi, Inorg. Chem., 2004, 43, 3248.
[82] A. Savin, J. Phys. Chem. Solids, 2004, 65, 2025.
[83] M. Erdmann, E.K.U. Gross, V. Engel, J. Chem. Phys., 2004, 121, 9666.
[84] B. Silvi, Phys. Chem. Chem. Phys., 2004, 6, 256.
[85] D. Jayatilaka, D. Grimwood, Acta Crystallogr., Sect A: Found. Crystallogr. 2004, A60, 111.
[86] M. Kohout, K. Pernal, F.R. Wagner, Y. Grin, Theor. Chem. Acta, 2004, 112, 453.
[87] T. Burnus, M.A.L. Marques, E.K.U. Gross, Phys. Rev. A, 2005, 71, 010501(r)
[88] J. Poater, M. Duran, M. Sola, B. Silvi, Chem. Rev., 2005, 105, 3911.
[89] S. Shaik, D. Danovich, B. Silvi, D.L. Lauvergnat, P.C. Hiberty, 2005, 11, 6358.
[90] B. Silvi, I. Fourre, M.E. Alikhani, Monatsh. Chem., 2005, 136, 855.
[91] J. Pilme, B. Silvi, M.E. Alikhani, J. Phys. Chem. A, 2005, 109, 10028.
[92] R.F. Nalewajski, A.M. Koster, S. Escalante, J. Phys. Chem. A, 2005, 109, 10038.
[93] P.W. Ayers, J. Chem. Sci., 2005, 117, 441.
[94] R. Ponec, J. Chaves, J. Comp. Chem., 2005, 26, 1205.
[95] G.V. Gibbs, D.F. Cox, N.L. Ross, T.D. Crawford, R.T. Downs, J.B. Burt, J. Phys. Chem. A, 2005, 109, 10022.
[96] A. Gallegos, R. Carbo-Dorca, F. Lodier, E. Cances, A. Savin, J. Comp. Chem., 2005, 26, 455.
[97] E. Matito, M. Duran, M. Sola, J. Chem. Phys., 2005, 122, 014109.
[98] M.E. Alikhani, F. Fuster, B. Silvi, Struct. Chem., 2005, 16, 203.
[99] A. Savin, J. Chem. Sci., 2005, 117, 473.
[100] J. Pilme, E.A. Robinson, R.J. Gillespie, Inorg. Chem., 2006, 45, 6198.
[101] M.E. Alikhani, S. Shaik, Theor. Chem. Acc., 2006, 116, 390.
[102] A. Ormeci, H. Rosner, F.R. Wagner, M. Kohout, Y. Grin, J. Phys. Chem. A, 2006, 110, 1100.
[103] V. Polo, J. Andres, B. Silvi, J. Comp. Chem., 2007, 28, 857.
[104] I. Fourre, B. Silvi, Heteroat. Chem., 2007, 18, 135.
[105] I. Fourre, H. Gerard, B. Silvi, J. Mol. Struct. (Theochem), 2007, 811, 69.
[106] F. R. Wagner, V. Bezugly, M. Kohout, Y. Grin, 2007, 13, 5724.
[107] J. Pilme, J.-P. Piquemal, J. Comp. Chem., 2008, 29, 1440.
[108] A. Martin Pendas, E. Francisco, M.A. Blanco, Chem. Phys. Lett., 2008, 454, 396.
[109] A. Fernandez, L. Rincon, R. Almeida, J. Mol. Struct. (Theochem), 2009, 911, 118.
[110] F. Feixas, E. Matito, M. Duran, M. Sola, B. Silvi, J. Chem. Theory Comp., 2010, 6, 2736.
[111] J. Contreras-Garcia, J. M. Recio, Theor. Chem. Acc., 2011, 128, 411.
[112] S. N. Steinmann, Y. Mo, C. Corminboeuf, Phys. Chem. Chem. Phys., 2011, 13, 20584.
[113] J. Pilme, E. Renault, T. Ayed, G. Montavon, N. Galland, J. Chem. Theory Comput., 2012, 8, 2985.
[114] M. Rodriguez-Mayorga, E. Ramos-Cordoba, P. Salvador, M. Sola, E. Matito, Mol. Phys., 2016, 114, 1345.
[115] B. Silvi, H. Ratajczak, Phys. Chem. Chem. Phys., 2016, 18, 27442.
[116] C. Lepetit, P. Fau, K. Fajerwerg, M.L. Kahn, B. Silvi, Coord. Chem. Rev., 2017, 345, 150.
[117] P.L.A. Popelier, E.A.G. Bremond, Int. J. Quantum Chem., 2009, 109, 2542.
[118] Konferencja „Twenty Years ELF”. 21-24 czerwca, 2010 r., Paryż, Francja.
[119] G. Mierzwa, A.J. Gordon, S. Berski, New J. Chem., 2018, 42, 17096.
[120] C.C.J. Roothaan, Rev. Mod. Phys., 1951, 23, 69.
[121] L. Vannay, B. Meyer, R. Petraglia, G. Sforazzini, M. Cerriotti, C. Corminboeuf, JCTC, 2018, 14, 2370.
[122] H.L. Schmider, A.D. Becke, J. Mol. Struct. (Theochem.), 2000, 527, 51.
[123] H.L. Schmider, J. Chem. Phys., 1996, 105, 11134.
[124] H.L. Schmider, A.D. Becke, J. Chem. Phys., 2002, 116, 3184.
[125] A. Scemana, M. Caffarel, R. Chaudret, J.-P. Piquemal, JCTC, 2011, 7, 618.
[126] H.J. Bohorquez, R.J. Boyd, Theor. Chem. Acc., 2010, 127, 393.
[127] P. de Silva, J. Korchowiec, T.A. Wesolowski, ChemPhysChem, 2012, 13, 3462.
[128] P. de Silva, J. Korchowiec, T.A. Wesolowski, J. Chem. Phys., 2014, 140, 164301.
[129] E.R. Johnson, S. Keinan, P. Mori-Sanchez, J. Contreras-Garcia, A.J. Cohen, W. Yang, J. Am. Chem. Soc., 2010, 132, 6498.
[130] P. de Silva, C. Corminboeuf, JCTC, 2014, 10, 3745.
[131] S. Wolfram, New kind of science, Wolfram Research, 2002.

Uwagi

Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2019).

Typ dokumentu

Bibliografia

Identyfikator YADDA

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