Hirshfeld partitioning of the electron density: Atomic dipoles and their relation with functional group properties

Journal of Computational Chemistry

Volumn 24, Issue 4, 2003, Pages 463-470

  De Proft, F ^a   Vivas Reyes, R ^a   Peeters, A ^b   Van Alsenoy, C ^b   Geerlings, P ^a  

^a VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

^b UNIVERSITY OF ANTWERP   (Belgium)

Author keywords

Atomic dipoles; Group electronegativity; Group hardness; Hirshfeld partitioning

Indexed keywords

ATOMIC PHYSICS; COMPOSITION EFFECTS; HARDNESS; HYDROGEN; MOLECULES; ORGANIC COMPOUNDS; SURFACE PROPERTIES;

ATOMIC DIPOLES; ELECTRONEGATIVITY; FUNCTIONAL GROUP; GROUP HARDNESS; HIRSHFELD PARTITIONING;

ELECTRONIC DENSITY OF STATES;

EID: 0037343039     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10241     Document Type: Article

References (38)

1. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Oxford University Press: Oxford, 1990.
2. Gadre, S. R.; Shirsat, R. N. Electrostatics of Atoms and Molecules; University Press: Hyberabad, 2000.
3. Stewart, R. F.; Davidson, E. R.; Simpson, W. J Chem Phys 1965, 42, 3175.
4. Stewart, R. F. Isr J Chem 1977, 16, 124.
5. Yanez, M.; Stewart, R. F.; Pople, J. A. Acta Crystallogr A 1978, 34, 641.
6. Gill, P. M. W. J Phys Chem 1996, 100, 15421.
7. Hirshfeld, F. L. Theor Chim Acta 1977, 44, 129.
8. Nalewajski, R. F.; Parr, R. G. Proc Natl Acad Sci USA 2000, 97, 8879.
9. Ayers, P. W. J Chem Phys 2000, 113, 10886.
10. Nalewajski, R. F.; Parr, R. G. J Phys Chem A 2001, 105, 7391.
11. Nalewajski, R. F. Phys Chem Chem Phys 2002, 4, 1710.
12. Nalewajski, R. F.; Switka, E.; Michalak, A. Int J Quantum Chem 87 2002, 87, 198.
13. Roy, R. K.; Pal, S.; Hirao, K. J Chem Phys 1999, 110, 8236.
14. Roy, R. K.; Hirao, K.; Pal, S. J Chem Phys 2000, 113, 1372.
15. Ayers, P. W.; Morrison, R. C.; Roy, R. K. J Chem Phys 2002, 116, 8731.
16. Maslen, E. N.; Spackman, M. A. Aust J Phys 1985, 38, 273.
17. Davidson, E. R.; Chakravorty, S. Theor Chim Acta 1992, 83, 319.
18. Wiberg, K. B.; Rablen, P. R. J Comput Chem 1993, 14, 1504.
19. Wiberg, K. B.; Castejon, H. J Org Chem 1995, 60, 6327.
20. Wiberg, K. B.; Rablen, P. R. J Am Chem Soc 1995, 117, 2201.
21. Rousseau, B.; Peeters, A.; Van Alsenoy, C. Chem Phys Lett 2000, 324, 189.
22. De Proft, F.; Van Alesony, C.; Peeters, A.; Langenaeker, W.; Geerlings, P. J Comput Chem 2002, 23, 1198.
23. Olah, J.; Van Alsenoy, C.; Sannigrahi, A. B. J Phys Chem A 2002, 106, 3885.
24. Bader, R. F. W.; Larouche, A.; Gatti, C.; Carroll, M. T.; MacDougall, P. J.; Wiberg, K. B. J Chem Phys 1987, 87, 1142.
25. Slee, T.; Larouche, A.; Bader, R. F. W. J Phys Chem 1988, 92, 6219.
26. Becke, A. D. J Chem Phys 1993, 98, 5648.
27. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
28. For a detailed account on this type of basis set, see, e.g., Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
29. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; 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.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, 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.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Revision A7; Gaussian Inc.: Pittsburgh, PA, 1998.
30. Pople, J. A.; Beveridge, D. L. Approximate Molecular Orbital Theory; McGraw Hill: New York, 1970.
31. Mulliken, R. S. J Chem Phys 1935, 2, 375.
32. Figeys, H. P.; Geerlings, P.; Van Alsenoy, C. J Chem Soc Faraday Trans. II 1979, 75, 528.
33. Figes, H. P.; Geerlings, P.; Van Alsenoy, C. J Chem Soc Faraday Trans II 1979, 75, 542.
34. Figes, H. P.; Geerlings, P. In Theoretical Models of Chemical Bonding: Part 3. Molecular Spectroscopy, Electronic Structure and Intramolecular Interactions; Maksic, Z. B., Ed.; Springer-Verlag: Berlin, 1991; p 25, vol. 3.
35. Hirshfeld, F. L. Acta Crystallogr 1984, B40, 484.
36. De Proft, F.; Langenaeker, W.; Geerlings, P. J Phys Chem 1993, 97, 1826.
37. Boyd, R. J.; Edgecombe, K. E. J Am Chem Soc 1988, 110, 4182.
38. Boyd, R. J.; Boyd, S. L. J Am Chem Soc 1992, 114, 1652.