Structures of Four o-Nitrobenzonitriles

Acta Crystallographica Section B: Structural Science

Volumn 52, Issue 2, 1996, Pages 344-351

  Britton, Doyle ^a   Cramer, Christopher J ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0009188782     PISSN: 01087681     EISSN: None     Source Type: Journal    
DOI: 10.1107/S0108768195010500     Document Type: Article

References (49)

1. Bachrach, S. M. (1993). Reviews in Computational Chemistry, edited by K. B. Lipkowitz & D. B. Boyd, Vol. 5, pp. 171-227. New York: VCH.
2. Baxter, P. N. W., Connor, J. A., Povey, D. C. & Wallis, J. D. (1991). J. Chem. Soc. Chem. Commun. pp. 1135-1137.
3. Besler, B. H., Merz, K. M. & Kollman, P. A. (1990). J. Comput. Chem. 11, 431-439.
4. Carpenter, G. B. & Park, K. P. (1987). Acta Cryst. C43, 1821-1822.
5. Chipot, C., Angyán, J. G., Ferenczy, G. G. & Scheraga, H. A. (1993). J. Phys. Chem. 97, 6628-6636.
6. Cioslowski, J. (1989). J. Am. Chem. Soc. 111, 8333-8336.
7. Davidson, E. R. & Chakravorty, S. (1992). Theoret. Chim. Acta, 83, 319-330.
8. Ditchfield, R., Hehre, W. J. & Pople, J. A. (1971). J. Chem. Phys. 54, 724-728.
9. Domenicano, A. (1992). Accurate Molecular Structures, edited by A. Domenicano & I. Hargittai, pp. 437-468. Oxford University Press.
10. Domenicano, A. & Murray-Rust, P. (1979). Tetrahedron Lett. 24, 2283-2286.
11. Dupont, L., Dideberg, O., Sbit, M. & Lambert, C. (1989). Acta Cryst. C45, 489-491.
12. Ferretti, V., Dubler-Steudle, K. C. & Bürgi, H.-B. (1992). Accurate Molecular Structures, edited by A. Domenicano & I. Hargittai, pp. 412-436. Oxford University Press.
13. Frenz, B. A. (1978). Computing in Crystallography, edited by H. Schenk, R. Olthof-Hazekamp, H. van Koningsveld & G. C. Bassi, pp. 64-71. Delft University Press.
14. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Gill, P. M. W., Johnson, B. G., Robb, M. A., Cheeseman, J. R., Keith, T., Petersson, G. A., Montgomery, J. A., Raghavachari, K., Al-Laham, M. A., Zakrzewski, V. G., Ortiz, J. V., Foresman, J. B., Cioslowski, J., Stefanov, B. B., Nanayakkara, A., Challacombe, M., Peng, C. Y., Ayala, P. Y., Chen, W., Wong, M. W., Andres, J. L., Replogle, E. S., Gomperts, R., Martin, R. L., Fox, D. J., Binkley, J. S., Defrees, D. J., Baker, J., Stewart, J. P., Head-Gordon, M., Gonzalez, C. & Pople, J. A. (1995). Gaussian94 RevA.1. Pittsburgh, PA: Gaussian Inc.
15. Ghanty, T. K. & Ghosh, S. K. (1992). J. Mol. Struct. (Theochem.) 226, 83-96.
16. Glaser, R., Horan, C. J., Nelson, E. D. & Hall, M. K. (1992). J. Org. Chem. 57, 215-228.
17. Glendening, E. D., Carpenter, J. E. & Weinhold, F. (1995). NBO, Version 3.1.
18. Gougoutas, J. Z. (1978). Cryst. Struct. Commun. 7, 183-186.
19. Gougoutas, J. Z. (1979). J. Am. Chem. Soc. 101, 5672-5675.
20. Gougoutas, J. Z. (1982). Cryst. Struct. Commun. 11, 1305-1310.
21. Gougoutas, J. Z. & Johnson, J. (1978). J. Am. Chem. Soc. 100, 5816-5820.
22. Hariharan, P. C. & Pople, J. A. (1973). Theoret. Chim. Acta, 28, 213-222.
23. Hehre, W. J., Ditchfield, R. & Pople, J. A. (1972). J. Chem. Phys. 56, 2257-2261.
24. Hehre, W. J., Radom, L., Schleyer, P. v. R. & Pople, J. A. (1986). Ab Initio Molecular Orbital Theory. New York: Wiley.
25. Horan, C. J., Barnes, C. L. & Glaser, R. (1993). Acta Cryst. C49, 507-509.
26. Horan, C. J., Haney, P. E., Barnes, C. L. & Glaser, R. (1993). Acta Cryst. C49, 1525-1528.
27. Larson, A. C. (1967). Acta Cryst. 23, 664-665.
28. Main, P., Fiske, S. J., Hull, S. E., Lessinger, L., Germain, G., Declercq, J.-P. & Woolfson, M. M. (1982). MULTAN11/82. A System of Computer Programs for the Automatic Solution of Crystal Structures from X-ray Diffraction Data. Universities of York, England, and Louvain, Belgium.
29. Merz, K. M. (1992). J. Comput. Chem. 13, 749-767.
30. Molecular Structure Corporation (1985). TEXSAN. TEXRAY Structure Analysis Package. MSC, 3200A Research Forest Drive, The Woodlands, TX 77381, USA.
31. Moller, C. & Plesset, M. S. (1934). Phys. Rev. 46, 618-622.
32. Mulliken, R. S. (1955a). J. Chem. Phys. 23, 1833-1840.
33. Mulliken, R. S. (1955b). J. Chem. Phys. 23, 1841-1846.
34. Norrestam, R. & Schepper, L. (1981). Acta Chem. Scand. A, 35, 91-103.
35. Park, J. M., No, K. T., Jhon, M. S. & Scheraga, H. A. (1993). J. Comput. Chem. 14, 1482-1490.
36. Parvez, M. & Schuster, I. I. (1990). Acta Cryst. C46, 947-948.
37. Pauling, L. (1947). J. Am. Chem. Soc. 69, 542-553.
38. Pople, J. A., Seeger, R. & Krishnan, R. (1977). Int. J. Quant. Chem., Quant. Chem. Symp. 11, 149-163.
39. Proctor, G., Britton, D. & Dunitz, J. D. (1981). Helv. Chim. Acta, 64, 471-477.
40. Reed, A. E., Weinhold, F., Curtiss, L. A. & Pochatko, D. J. (1986). J. Chem. Phys. 84, 5687-5705.
41. Reed, A. E., Weinstock, R. B. & Weinhold, F. (1985). J. Chem. Phys. 83, 735-746.
42. Schweizer, W. B., Proctor, G., Kaftory, M. & Dunitz, J. D. (1978). Helv. Chim. Acta, 61, 2783-2808.
43. Singh, U. C. & Kollman, P. A. (1984). J. Comput. Chem. 5, 129-145.
44. Soundararajan, S., Duesler, E. N. & Hageman, J. H. (1993). Acta Cryst. C49, 690-693.
45. Storer, J. W., Giesen, D. J., Cramer, C. J. & Truhlar, D. G. (1995). J. Comput.-Aided Mol. Des. 9, 87-110.
46. Taylor, R. & Kennard, O. (1982). J. Am. Chem. Soc. 104, 5063-5070.
47. Wallis, J. D. & Dunitz, J. D. (1984). J. Chem. Soc. Chem. Commun. pp. 734-735.
48. Wang, B. & Ford, G. P. (1994). J. Comput. Chem. 15, 200-207.
49. Wiberg, K. B. & Rablen, P. R. (1993). J. Comput. Chem. 14, 1504-1518.