The role of intermolecular H⋯H and C⋯H interactions in the ordering of [2.2]paracyclophane at 100 K: Estimation of the sublimation energy from the experimental electron density function

Mendeleev Communications

Volumn 15, Issue 3, 2005, Pages 90-92

  Lyssenko, Konstantin A ^a   Korlyukov, Alexander A ^a   Antipin, Mikhail Yu ^a  

^a A N NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 19944388259     PISSN: 09599436     EISSN: 1364551X     Source Type: Journal    
DOI: 10.1070/MC2005v015n03ABEH002090     Document Type: Article

References (33)

1. (a) A. J. Pertsin and A. I. Kitaigorodsky, The Atom-Atom Potential Method, Springer Verlag, Berlin, 1986;
2. (b) A. Gavezzotti, J. Am. Chem. Soc., 1989, 111, 1835;
3. (c) A. Gavezzotti, J. Phys. Chem., 1991, 95, 8948;
4. (d) A. Gavezzotti and G. Filippini, Acta Crystallogr., 1992, B48, 537;
5. (e) A. Gavezzotti and G. Filippini, J. Phys. Chem., 1994, 98, 4831.
6. C. A. Morrison and M. M. Siddick, Chem. Eur. J., 2003, 9, 628.
7. C. A. Morrison and M. M. Siddick, Angew. Chem., Int. Ed. Engl., 2004, 43, 4780.
8. (a) T. S. Koritsanszky and P. Coppens, Chem. Rev., 2001, 101, 1583;
9. (b) R. F. W. Bader, Atoms in Molecules. A Quantum Theory, Clarendon Press, Oxford, 1990.
10. (a) E. Espinosa, E. Molins and C. Lecomte, Chem. Phys. Lett., 1998, 285, 170;
11. (b) Yu. A. Abramov, Acta Crystallogr., 1997, A53, 264;
12. (c) E. Espinosa, I. Alkorta, I. Rozas, J. Elguero and E. Molins, Chem. Phys. Lett., 2001, 336, 457;
13. (d) V. G. Tsirelson, Acta Crystallogr., 2002, B58, 632.
14. I. V. Glukhov, K. A. Lyssenko, A. A. Korlyukov and M. Yu. Antipin, Izv. Akad. Nauk, Ser. Khim., 2005, in press.
15. H. Hope, J. Bernstein and K. N. Trueblood, Acta Crystallogr., 1972, B28, 1733.
16. K. A. Lyssenko, M. Yu. Antipin and D. Yu. Antonov, ChemPhysChem, 2003, 8, 817.
17. (a) S. E. Walden and D. T. Glatzhofer, J. Phys. Chem. A, 1997, 101, 8233;
18. (b) D. Henseler and G. Honeicher, J. Phys. Chem. A, 1998, 102, 10828;
19. (c) D. Henseler and G. Honeicher, J. Mol. Struct. (Theochem), 2000, 497, 145.
20. (a) D. L. Rodgers, E. F. Westrum, Jr. and J. T. S. Andrews, J. Chem. Thermodyn., 1973, 5, 733;
21. (b) R. H. Boyd, Tetrahedron, 1966, 22, 119.
22. (a) N. K. Hansen and P. Coppens, Acta Crystallogr., 1978, A34, 909;
23. (b) T. S. Koritsansky, S. T. Howard, T. Richter, P. Macchi, A. Volkov, C. Gatti, P. R. Mallinson, L. J. Farrugia, Z. Su and N. K. Hansen, XD-A Computer Program Package for Multipole Refinement and Topological Analysis of Charge Densities from Diffraction Data, 2003;
24. (c) Z. Su and N. K. Hansen, Acta Crystallogr., 1998, A54, 646;
25. (d) F. L. Hirshfeld, Acta Crystallogr., 1976, A32, 239.
26. (a) A. Stash and V. Tsirelson, J. Appl. Crystallogr., 2002, 35, 371;
27. (b) A. Stash and V. Tsirelson, WinXPRO - a Program for Calculation of the Crystal and Molecular Properties Using the Model Electron Density, Moscow, 2001. A further information available at http://xray.nifhi.ru/wxp/.
28. D. A. Kirzhnits, Sov. Phys. JETP, 1957, 5, 64.
29. J. Hutter, P. Ballone, M. Bernasconi, P. Focher, E. Fois, S. Goedecker, M. Parrinello and M. Tuckerman, CPMD v. 3.9.1, MPI für Festkorperforschung and IBM, Zurich Research Laboratory, 1995-2004.
30. N. Troullier and J. L. Martins, Phys. Rev., 1991, B43, 1993.
31. L. Kleinman and D. M. Bylander, Phys. Rev. Lett., 1982, 48, 1425.
32. A. D. Boese, N. L. Doltsinis, N. C. Handy and M. Sprik, J. Chem. Phys., 2000, 112, 1670.
33. H. J. Monkhorst and D. Pack, Phys. Rev., 1975, B13, 5188.