Electrostatics for exploring hydration patterns of molecules. 3. Uracil

Journal of Physical Chemistry A

Volumn 104, Issue 39, 2000, Pages 8976-8982

  Gadre, Shridhar R ^a   Babu, K ^a   Rendell, Alistair P ^b  

^a UNIVERSITY OF PUNE   (India)

^b AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPLEXATION; ELECTROSTATICS; HYDRATION; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; STRUCTURE (COMPOSITION);

INTERMOLECULAR COMPLEXATION; MOLECULAR ELECTROSTATIC POTENTIAL; SOLVATION; URACIL;

ORGANIC COMPOUNDS;

EID: 0034301048     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001146n     Document Type: Article

References (44)

1. Ebata, T.; Fujii, A.; Mikami, N. Intern. J. Mass Spectrom. Ion Processes 1996, 759, 111.
2. (a) Jacoby, Ch.; Roth, W.; Schmitt, M.; Janzen, Ch.; Spansenberg, D.; Kleinermanns, K. J. Pliys. Chem. 1998, A102, 4471.
3. (b) Roth, W.; Schmitt, M.; Jacoby, Ch.; Spangenberg, D.; Janzen, Ch.; Kleinermanns, K. Chem. Pliys. 1998, 239, 1.
4. Janzen, Ch.; Spangenberg, D.; Roth, W.; Kleinermanns, K. J. Chem. Pliys. 1999, 110, 9898.
5. Chahinian, M.; Seba, H. B.; Arician, B. Chem. Phys. Lett. 1998, 285, 337.
6. Hille, R. J. Phys. Chem. 1997, BW1, 10923.
7. Kim, S. K.; Lee, W.; Herschbach, D. R. J. Phys. Chem. 1996, 700, 7933.
8. (b) For studies of benzene-water octamers by spectroscopic methods, see Gruenloh, C. J.; Carney, J. R.; Hagemeister, F. C.; Arlington, C. A.; Zwier, T. S.; Fredericks, S. Y.; Woods, J. T.; Jordan, K. D. J. Chem. Phys. 1998. 109, 6601 and references therein.
9. Aleman, C. Chem. Phys. 1999, 244, 151.
10. (b) Alemán, C.; Galembeck, S. E. Chem. Phys. 1998, 232, 151.
11. Zhanpeisov, N. U.; Leszczynski, J. J. Mol. Struct. (THEOCHEM) 1999. 487, 107.
12. Zhanpeisov, N. U.; Leszczynski, J. J. Phys. Chem. 1998, A/02,10374.
13. Zhanpeisov, N. U.; Leszczynski, J. J. Phys. Chem. 1998, B102, 9109.
14. Zhanpeisov, N. U.; Leszczynski, J. J. Phys. Chem. 1998, A/02, 6167.
15. Zhanpeisov, N. U.; Leszczynski, J. Int. J. Quantum Chem. 1998, 69, 37.
16. van Mourik, T.; Price, S. L.; Clary, D. C. J. Phys. Chem. 1999, A/OJ, 1611.
17. Chang, W.; Gordon, M. S. J. Chem. Phys: 1996, 105, 11081.
18. See, for a recent discussion of solvation free energy obtained from surface molecular electrostatic potentials, Murray, J. S.; Abu-Awwad, F.; Politzer, P. J. Phys. Chem. 1999, A103, 1853 and references therein.
19. See, for comprehesive reviews, Chemical Applications of Atomic and Molecular Electrostatic Potentials; Politzer, P., Truhlar, D. G., Eds.; Plenum: New York, 1982.
20. Molecular Electrostatic Potentials: Concepts and Applications; Murray, J. S., Sen, K. D., Eds.; Elsevier: Amsterdam, 1996.
21. See, for example, Cadre, S. R.; Bhadane, P. K.; Pundlik, S. S.; Pingale, S. S. in Molecular Electrostatic Potentials: Concepts and Applications; Murray, J. S., Sen, K. D., Eds.; Elsevier: Amsterdam, 1996.
22. Gadre; S. R.; Pathak, R. K. Proc. Ind. Acad. Sei. (Chem. Sei.) 1990, 702, 189.
23. Pathak, R. K. J. Chem. Phys. 1990, 93, 1770.
24. Gadre, S. R.; Shrivastava, I. H. J. Chem. Phys. 1991, 94, 4384.
25. Gadre, S. R.; Kulkarni, S. A.; Shrivastava, I. H. J. Chem. Phys. 1992, 96, 5253.
26. Gadre, S. R.; Kulkarni, S. A.; Suresh, C. H.; Shrivastava, I. H. Chem. Phys. Lett. 1995, 239, 273.
27. Pingale, S. S.; Gadre, S. R.; Bartolotti, L. J. J. Phys. Chem. 1998, A/02, 9987.
28. Bader, R. F. W. Chem. Rev. 1991, 97, 893.
29. Bader, R. F. W.; Nguyen-Dang, J. T. Advanced Quantum Chemistry; Löwdin, P.-O., Ed.; Academic: New York, 1981; Vol. 14, p 63.
30. Bader, R. F. W. Atoms in Molecules: a Quantum Theory; Oxford University Press: Oxford, 1990.
31. The package UNIPROP was developed by S. R. Gadre and coworkers. Department of Chemistry, University of Pune, 411 007, India
32. (b) Pundlik, S. S. Development of an electrostatic model for weak intennolecular complexeaton (EPIC); Ph.D. Thesis, University of Pune, Pune, India, 1998.
33. Chipot, C. GRID: Fortran program performing charge fitting to molecular electrostatic potentials or fields. Laboratoire de Chimie Théorique, Unité de Recherche Associée au CNRS no. 510, Université de Nancy I, BP 239, 54506 Vandceuvre-lès-Nancy Cedex, France, 1992.
34. A new package viz. UNIVIS-2000 (α-release) being developed by S. R. Gadre and A. C. Limaye is employed for visualization purposes in the present work.
35. For the older DOS-based version of UNIVIS, see Limaye, A. C.; Inamdar, P. V.; Dattawadkar, S. M.; Gadre, S. R. J. Mol. Graph. 1996, 14, 19.
36. 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.; AI-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; 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. Gaussian 94; Gaussian, Inc.: Pittsburgh, PA, 1995.
37. The package GAMESS, Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L. together with Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347. Parallel version of the GAMESS running on a large parallel (a cluster of 40 SUN Ultra 450 machines) computer, PARAM, developed by the Centre for Development of Advanced Computing (C-DAC), has been used in the present study.
38. Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. J. Phys. Chem. 1999, A103, 7912.
39. Pingale, S. S.; Gadre, S. R.; Bartolotti, L. J. J. Phys. Chem. 1998, A/02, 9987.
40. (b) Gadre, S. R.; Kulkarni, A. D. Ind. J. Chem. 2000, 39A, 50 [papers 1 and 2 of this series, respectively].
41. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
42. n water cluster energies and geometries were taken from Wales, D. J.; Hodges, M. P. Chem. Phys. Lett. 1998, 286, 65.
43. See also Khan, A. J. Phys. Chem. 1995,99, 12450.
44. Hartke, B.; Schuetz, M.; Werner, H.-J. Chem. Phys. 1998, 239, 561..cf. the following websites: http://brian.ch.cam.ac.uk/~wales/CCD/riP4P-water.html, http://www-public.rz.uni-duesseldorf.de/~rothw/gauss/abinitio.html