Energies and geometries of isographic hydrogen-bonded networks. 1. The R22(8) graph set

Journal of Physical Chemistry

Volumn 100, Issue 8, 1996, Pages 2957-2967

  Shimoni, Liat ^a,c   Glusker, Jenny P ^a,c   Bock, Charles W ^b  

^a FOX CHASE CANCER CENTER   (United States)

^b THOMAS JEFFERSON UNIVERSITY   (United States)

^c UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748568220     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952339r     Document Type: Article

References (39)

1. (a) Wells, A. F. Structural Inorganic Chemistry; Clarendon Press: Oxford, 1962; pp 294-315.
2. (b) Hamilton, W. C.; Ibers, J. A. Hydrogen Bonding in Solids; W. A. Benjamin: New York, 1968; pp 19-21.
3. (c) Harary, F. Graph Theory and Theoretical Physics; Academic Press: New York, 1967.
4. (d) Kuleshova, L. N.; Zorky, P. M. Acta Crystallogr. 1980, B36, 2113.
5. (e) Zorky, P. M.; Kuleshova, L. N. Zh. Strukt. Khim. 1980, 22, 153.
6. Etter, M. C. Acc. Chem. Res. 1990, 23, 120.
7. Etter, M. C.; MacDonald, J. M.; Bernstein, J. Acta Crystallogr. 1990, B46, 256.
8. Bernstein, J.; Etter, M. C.; MacDonald, J. M. J. Chem. Soc., Perkin Trans. 2 1990, B4, 695.
9. Bernstein, J.; Shimoni, L.; Davis, R. E.; Chang, N.-L. Angew. Chem, Intl. Ed. Engl. 1995, 34, 1555.
10. Shimoni, L.; Glusker, J. P. Protein Sci. 1995, 4, 65.
11. Borders, C. L., Jr.; Broadwater, J. A.; Bekeny, P. A.; Salmon, J. E.; Lee, A. S.; Eldridge, A. M.; Pett, V. B. Protein Sci. 1994, 3, 541.
12. Mrabet, N. T.; Van den Broeck, A.; Van den Brande, I.; Stanssen, P.; Laroche, Y.; Lambeir, A.; Matthijssens, G.; Jenkins, J.; Chiadmi, M.; van Tilbeurgh, H.; Rey, F.; Janin, J.; Quax, W. J.; Lasters, I.; De Maeyer, M.; Wodak, S. J. Biochemistry 1992, 31, 2239.
13. Allen, F. H.; Bellard, S.; Brice, M. D.; Cartwright, B. A.; Doubleday, A.; Higgs, H.; Hummelink-Peters, B. G.; Kennard, O.; Motherwell, W. D. S.; Rodgers, J. R.; Watson, D. G. Acta Crystallogr. 1979, B35, 2331.
14. Taylor, R.; Kennard, O. Acc. Chem. Res. 1984, 17, 320.
15. Frisch, M. J.: Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wang, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Anders, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92, Revision A; Gaussian, Inc.: Pittsburgh, PA, 1992.
16. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
17. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
18. Clark, T.; Chandrasekhar, J.; Spitznagle, G. W.; Schleyer, P. v. R. J. Comput. Chem. 1983, 4, 294.
19. McIver, J. W., Jr.; Kormornicki, A. J. Am. Chem. Soc. 1972, 94, 2625.
20. Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S. Int. J. Quantum Chem., Quantum Chem. Symp. 1979, 13, 225.
21. Schlegel, H. B. In New Theoretical Concepts for Understanding Organic Reactions; Bertran, J., Csizmadia, I. G., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1989; pp 33-53.
22. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
23. Tsai, C. J.; Jordan, K. D. Chem. Phys. Lett. 1993, 213, 181.
24. Kim, K. S.; Mhin, B. J.; Choi, U.-S; Lee, K. J. Chem. Phys. 1992, 97, 6649.
25. Feller, D. J. Chem. Phys. 1992, 96, 6104.
26. Szalewicz, K.; Cole S. J.; Kolos, W.; Bartlett, R. J. J. Chem. Phys.1988, 89, 3662.
27. Frisch, M. J.; Del Bene, J. E.; Binkley, J. S.; Schaeffer, H. F., III. J. Chem. Phys. 1986, 48, 2279.
28. Erlebacher, J.; Carrell, H. L. ICRVIEW; Program from the Institute for Cancer Research; Philadelphia, PA, 1992.
29. Bondi, A. J. Phys. Chem. 1964, 68, 441.
30. Ventura, O. N.; Rama, J. B.; Turi, L.; Dannenberg, J. J. J. Phys. Chem. 1995, 99, 131.
31. Kwiatkowski, J. S.; Leszczynski, J. J. Mol. Struct. (THEOCHEM) 1992, 270, 277.
32. Kwiatkowski, J. S.; Leszczynski, J. J. Mol. Struct. (THEOCHEM) 1993, 297, 277.
33. Burton, N. A.; Chiu, S. S.-L.; Davidson, M. M.; Green, D. V. S.; Hillier, I. H.; McDouall, J. J. W.; Vincent, M. A. J. Chem. Soc., Faraday Trans. 1993, 89, 2631.
34. Brown, R. D.; Godfrey, P. D.; Kleibomer, B. J. Mol. Spectrosc. 1987, 124, 34.
35. Hirota, E.; Sugisaki, R.; Vielsen, C. J.; Sorensen, O. J. Mol. Spectrosc. 1974, 49, 251.
36. Costain, C. C.; Dowling, J. M. J. Chem. Phys. 1960, 32, 158.
37. Kitano, M.; Kichutsu, K. Bull. Chem. Soc. Jpn. 1974, 47, 67.
38. Ladell, J.; Post, B. Acta Crystallogr. 1954, 7, 559.
39. Ottersen, T. Acta Chem. Scand. A 1975, 29, 939.