Chemical information from the source function

Journal of Computational Chemistry

Volumn 24, Issue 4, 2003, Pages 422-436

  Gatti, Carlo ^a   Cargnoni, Fausto ^a   Bertini, Luca ^a  

^a CNR   (Italy)

Author keywords

Electron density; Hydrogen bond; Source function; Topology; Transferability

Indexed keywords

ATOMS; FUNCTIONS; HYDROGEN; HYDROGEN BONDS; LITHIUM; MOLECULES;

ATOMIC TRANSFERABILITY; ELECTRONEGATIVITY; SOURCE FUNCTION;

CARRIER CONCENTRATION;

EID: 0037339962     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10205     Document Type: Article

References (59)

1. Bader, R. F. W.; Gatti, C. Chem Phys Lett 1998, 287, 233.
2. Bader, R. F. W. In Atoms in Molecules: A Quantum Theory; International Series of Monographs on Chemistry; Oxford University Press: Oxford. 1990; vol. 22.
3. Overgaard, J.; Schiøtt, B.; Larsen, F. K.; Iversen, B. B. Chem Eur J 2001, 7, 3756.
4. Cleland, W. W.; Krevoy, M. M. Science 1994, 264, 1877.
5. Gatti, C.; Fantucci, P.; Pacchioni, G. Theor Chim Acta 1987, 72 433.
6. Bader, R. F. W. Phys Rev B 1994, 49, 13348.
7. Shannon, C. E. Bell Syst Tech J 1948, 27, 379.
8. Hô, M.; Smith, V. H., Jr., Weaver, D. F.; Gatti, C.; Sagar, R. P.; Esquivel, R. O. J Chem Phys 1998, 108, 5469.
9. s is always directed normal to the surface of the sphere.
10. Mulliken, R. S. J Chem Phys 1955, 23, 1833.
11. Gatti, C. CNR-ISTM; Milano, Italy, 1998.
12. Keith, T. A. Ph.D. Thesis, McMaster University, 1993.
13. AIMPAC, McMaster University, Ontario, Canada, 1997.
14. Biegler-König, F. W.; Bader, R. F. W.; Tang, T. H. J Comput Chem 1982, 3, 317.
15. Gatti, C. TOPOND-98: An electron density topological program for systems periodic in N(N = 0-3) dimensions; User's Manual CNR-ISTM: Milano, 1999.
16. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheesman, J. R.; Zakrewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, D. A.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Rahhavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Lui, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Rev. A1; Gaussian Inc.: Pittsburgh, PA, 1998.
17. Saunders, V. R.; Dovesi, R.; Roetti, C.; Causà, M.; Harrison, N. M.; Orlando, R.; Zicovich-Wilson, C. M. CRYSTAL98, User's Manual; University of Torino: Torino, 1998.
18. Hehre, W. J.; Radom, L.; Schleyer, R. V. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley-Interscience: New York, 1986: and references therein.
19. Huber, K.; Herzberg, G. Molecular Spectra and Molecular Structure; Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979; vol. IV.
20. Becke, A. D. J Chem Phys 1993, 98, 5648.
21. Fuster, F.; Silvi, B. Theor Chem Acc 2000, 104, 13.
22. Becke, A. D.; Edgecombe, K. E. J Chem Phys 1990, 92, 5397.
23. Silvi, B.; Savin, A. Nature 1994, 371, 683.
24. Savin, A.; Silvi, B.; Colonna, F. Can J Chem 1996, 74, 1088.
25. Lee, C.; Yang, Y.; Parr, R. G. Phys Rev B 1988, 37, 785.
26. Gilli, G.; Gilli, P. J Mol Struct 2000, 552, 1.
27. Pan, Y.; McAllister, M. A. J Am Chem Soc 1997, 119, 7561.
28. Saenger, W. Nature 1979, 279, 343.
29. Jeffrey, G. A. An Introduction to Hydrogen Bonding; Oxford University Press: New York, 1997.
30. n water polymer is called sequential or homodromic if each oxygen atom acts contemporarily as an H-donor and as an H-acceptor.
31. Mó, O.; Yáňez, M.; Elguero, J. J Chem Phys 1992, 97, 6628.
32. Turi, L.; Dannenberg, J. J. J Phys Chem 1993, 97, 7899.
33. Dyke, T. R.; Mack, K. M.; Muenter, J. S. J Chem Phys 1977, 66, 498.
34. Bader, R. F. W. Beddall, P. M. J Chem Phys 1972, 56, 3320.
35. Martin Pendás, A.; Blanco, M. A.; Costales, A.; Mori Sánchez, P.; Luaña, V. Phys Rev Lett 1999, 83, 1930.
36. Bader, R. F. W.; Platts, J. A. J Chem Phys 1997, 107, 8545.
37. Mei, C.; Edcombe, K. E.; Smith, V. H., Jr.; Heilingbrunner, A. Int J Quantum Chem 1993, 48, 287.
38. Sakata, M.; Sato, M. Acta Crystallogr 1990, A46, 263.
39. Iversen, B. B.; Larsen, F. K.; Souhassou, M.; Takata, M. Acta Crystallogr 1995, B51, 580.
40. Madsen, G. K. H.; Gatti, C.; Iversen, B. B.; Damjanovic, L.; Stucky, G. D.; Srdanov, V. I. Phys Rev B 1999, 59, 12359.
41. Silvi, B.; Gatti, C. J Phys Chem 2000, A104, 947.
42. Cao, W. L.; Gatti, C.; McDougall, P. J.; Bader, R. F. W. Chem Phys Lett 1987, 141, 380.
43. Besnainou, S.; Roux, M.; Daudel, R. Compt Rend 1955, 241, 311.
44. Rousseau, R.; Marx, D. Chem Eur J 2000, 6, 2982.
45. 6) complies with the multicenter bonding description given by the ELF. Yet, the source function analysis suggests that contributions from the other Li atoms and especially from the linked NNAs are also of some importance.
46. Flensburg, C.; Larsen, S.; Stewart, R. F. J Phys Chem 1995, 99, 10130.
47. Madsen, D.; Flensburg, C.; Larsen, S. J Phys Chem 1998, A102, 2177.
48. Madsen, G. K. H.; Iversen, B. B.; Larsen, F. K.; Kapon, M.; Reisner, G. M.; Herbstein, F. H.; J Am Chem Soc 1998, 120, 10040.
49. Schiøtt, B.; Iversen, B. B.; Madsen, G. K. H.; Bruice, T. C. J Am Chem Soc 1998, 120, 12117.
50. Stevens, E. D. Acta Crystallogr 1980, B36, 1864.
51. Krijn, M. P. C. M.; Feil, D. J. J Chem Phys 1988, 89, 5787.
52. Gatti, C.; Famulari, A. In Electron, Spin and Momentum Densities and Chenical Reactivity; Mezey, P. G.; Robertson, B. Eds.; Kluwer Book Series, Understanding Chemical Reactivity: The Netherlands, 2000; vol. 21, 93.
53. o < 2.5 Å.
54. Gilli, G.; Bellucci, F.; Ferretti, V.; Bertolasi, V. J Am Chem Soc 1989, 111, 1023.
55. Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G. J Am Chem Soc 1991, 113, 4917.
56. Analysis of the gradient field of the ELF enables one to locate its attractors (the local maxima) and the corresponding basins. There are basically two chemical kinds of basins. The core basins, labeled by C(atom symbol), which encompass nuclei with Z > 2, and the valence basins V(list of atoms) which may be common to more than one atom. Valence basins are thus characterized by their synaptic order, that is, the number of core basins with which they share a common boundary. A proton located in a valence basin is counted as a formal core, and thus increases the synaptic order of the basin by 1. Mono-, di-, or polysynaptic basins correspond to lone-pair, bicentric, and polycentric bonding regions, perspectively.
57. The localization domains, that is, the regions where the ELF value is greater or equal to a given threshold, are called irreducible when they contain just one attractor or basin, and are called reducible otherwise. The reduction of reducible domains is a process that gives insights on the nature of the basins.
58. MacDougall, P. J.; Henze, C. E. Theor Chem Acc 2001, 105, 345.
59. Mezey, P. G. Mol Phys 1999, 96, 169.