Tytuł artykułu
Autorzy
Identyfikatory
Warianty tytułu
Języki publikacji
Abstrakty
The double proton transfer process has been studied for the benzoic (BAC) and o-chlorobenzoic acid (o-Cl-BAC) dimers in the gaseous state and for crystalline form at the non-empirical level. The correlation energy corrections have been taken into account at the MP2 level and zero-point energy as well as crystal field effects were considered. The results of calculations enable a reasonable interpretation of low potential barriers observed by NMR for some molecular crystals involving carboxylic dimers. The role of substituents and a possible mechanism of the double proton transfer are considered.
Słowa kluczowe
Wydawca
Czasopismo
Rocznik
Tom
Strony
295--300
Opis fizyczny
Bibliogr. 33 poz., rys.
Twórcy
autor
- Institute of Physical and Theoretical Chemistry, I-30, Wrocław University of Technology, Wyb. Wyspiańskiego 27, 50-370 Wrocław, Poland, chojnacki@kchf.ch.pwr.wroc.pl
Bibliografia
- 1. Frey P.A.,Whitt S.A. and Tobin J.B., Science, 264,1927 (1994);Cleland W.W., ibid.,269,102 (1995).
- 2.Loewdin P.O., Rev. Mod. Phys., 35, 724 (1963).
- 3.Pigoń K. and Chojnacki H., Acta Phys. Polon., 29,1061, ibid., 29,1069 (1967).
- 4.Pigoń K. and Chojnacki H., Molecular Interactions, Eds. H. Ratajczak, W.J. Orville-Thomas, Wiley, London 1981,2,451.
- 5.Chojnacki H., Doctoral Thesis,Electrical Conductivity and Electronic Structure of Molecular Hydrogen Bonded Systems (inPolish),Thesis,Institute of Organic and Physical Chemistry,No. 1,Wrocław 1969.
- 6.Misiak P. and Chojnacki H., Theochem., 167, 339 (1988).
- 7.Hayashi S., Umemura J., Kato S. and Morokuma K., J. Phys. Chem., 88,1330 (1980).
- 8.Chojnacki H.,LipińskiJ. and Sokalski W.A., Int. J. Quantum Chem., 19, 339 (1981).
- 9.Chojnacki H. and Pyka M.J., Modelling of Molecular Structures and Properties, Ed. J.-L. Rivail, Elsevier, Amsterdam 1990, p. 351.
- 10.Shida N.,Barbara R.F. and Almlof J.,J. Chem. Phys., 94, 3633 (1991).
- 11.Chojnacki, H.. Andzelm I, Nguyen. D.T. and Sokalski W.A., Comp. Chem., 19,181 (1995).
- 12.Kim Y.,J. Am. Chem. Soc, 118, 1522 (1996).
- 13.Chojnacki H.,Polish J. Chem., 72,421 (1998).
- 14.Sudhukhan S., Munoz D., Adamo C. and Scuseria G.E., Chem. Phys. Lett., 306, 83 (1999).
- 15.SponerJ. and Hobza P, J. Phys. Chem., 104,4592 (2000).
- 16.Meier B.H., Graf F. and Ernst R.R., J. Chem. Phys., 76, 767 (1982).
- 17.Nagaoka S.,Terao T.,Imashiro F., Saika A., Hirota N. and Hayashi S., J. Chem. Phys., 79,4694 (1983).
- 18.Idziak S. and Piślewski N., Chem. Phys., 111,439 (1987).
- 19.Hayashi S. and Chojnacki H., unpublished results.
- 20.Skinner L. and Tromsdorf H.P, J. Chem. Phys., 89, 897 (1988).
- 21.Sim G.A., Robertson J.M. and Goodwin T.H., Acta Cryst., 8, 157 (1955).
- 22.Ferguson G. and Sim G.A., Acta Cryst., 14,1262 (1961).
- 23.Costain C.C. and Srivastava G.P, J. Chem. Phys., 41, 1620 (1964).
- 24.Morita H. and Nagakura S., J. Mol. Spectrosc, 42, 536 (1972).
- 25.Nagaoka S.,Terao T.,Imashiro F., Saika A., Hirota N. and Hayashi S., Chem. Phys. Lett., 80,580 (1981).
- 26.Chojnacki H., Molecular Engineering, 7,161 (1997), Kluwer, Amsterdam 1997.
- 27.Petersson G.A, TenfeldtTG. and OchterskiJ.W., J. Chem. Phys., 101, 5900 (1994).
- 28.Latajka Z., Scheiner S. andChałasiński G., Chem. Phys. Lett., 196, 384 (1992).
- 29.Grabowski S.J. and Krygowski T.M., Chem. Phys. Lett., 151,425 (1988).
- 30.Chojnacki H. and Sokalski W.A., unpublished results.
- 31.Chojnacki H., Molecular Engineering, Ed. S. Wilson Kluwer Academic Press, The Netherlands 1997, Vol. 7, p. 161.
- 32.Chojnacki H.,NewTrendsinQuantum Systems in Chemistry and Physics, Ed.J. Maruani, Kluwer Academic Press, The Netherlands 2001,1, 335.
- 33.Chojnacki H, Computerpackage EQQ-l
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-article-BUJ1-0020-0031