A class IV charge model for boron based on hybrid density functional theory

Journal of Physical Chemistry A

Volumn 107, Issue 33, 2003, Pages 6483-6488

  Brom, Joseph M ^a,b   Schmitz, Brian J ^a   Thompson, Jason D ^a   Cramer, Christopher J ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

^b UNIVERSITY OF ST THOMAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BORON; CHEMICAL BONDS; COMPLEXATION; PROBABILITY DENSITY FUNCTION;

DIPOLE MOMENTS;

CARRIER CONCENTRATION;

EID: 0042378661     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0301002     Document Type: Article

References (43)

1. Chemical Applications of Atomic and Molecular Electrostatic Potentials: Politzer, P., Truhlar, D. G., Eds.: Plenum: New York, 1981.
2. (a) Bowen, J. P.; Allinger, N. L. Rev. Comput. Chem. 1991, 2, 81.
3. (b) Kristyan, S.; Ruzsinsky, A.; Csonka, G. I. Theor. Chem. Acc. 2001, 106, 319.
4. Cramer, C. J.; Truhlar, D. G. Chem. Rev. 1999, 99, 2161.
5. For reviews and recent examples, see: (a) Mekenyan, O. G.; Veith, G. D. SAR QSAR Environ. Res. 1994, 2, 129.
6. (b) Clare, B. W.; Supuran, C. T. Eur. J. Med. Chem. 1999, 34, 463.
7. (c) Nguyen-Cong, V.; Van Dang, G.; Rode, B. M. Eur. J. Med. Chem. 1996, 31, 797.
8. (d) Beck, B.; Clark, T.; Glen, R. C. J. Comput. Chem. 1997, 18, 774.
9. (e) Pugh, W. J.; Degim, I. T.; Hadgraft, J. Int. J. Pharmaceutics 2000, 197, 203.
10. (f) Moon, T.; Chi, M. H.; Kim, D.-H.; Yoon, C. N.; Choi, Y.-S. Quant. Struct.-Activity Relationships 2000, 19, 257.
11. (g) Schulten, H.-R.; Leinweber, P. Biol. Fertility Soils 2000, 30, 399.
12. (h) Schmitt, H.; Altenburger, R.; Jastorff, B.; Schueermann, G. Chem. Res. Toxicol. 2000, 13, 441.
13. (i) Oliferenko, A. A.; Palyulin, V. A.; Pisarev, S. A.; Neiman, A. V.; Zefirov, N. S. J. Phys. Org. Chem. 2001, 14, 355.
14. (j) Vallejos, G.; Rezende, M. C.; Cassels, B. K. J. Comput.-Aided Mol. Design 2002, 16, 95.
15. (k) Khlebnikov, A.; Schepetkin, I.; Kwon, B. S. Cancer Biother. Radiopharm. 2002, 17, 193.
16. Storer, J. W.; Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. J. Comput.-Aided Mol. Design 1995, 9, 87.
17. Mulliken, R. S. J. Chem. Phys. 1962, 36, 3428.
18. Löwdin, P.-O. J. Chem. Phys. 1950, 18, 365.
19. Besler, B. H.; Merz, K. M.; Kollman, P. A. J. Comput. Chem. 1990, 11, 361.
20. Winget, P.; Thompson, J. D.; Xidos, J. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. A 2002, 106, 10707.
21. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664.
22. Hehre, W. J.; Radom, L.; Schleyer, P.; Pople, J. A. Ab Initia Molecular Orbital Theory; Wiley: New York, 1986.
23. Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A, in press.
24. Thompson, J. D.; Xidos, J. D.; Sonbuchner, T. M.; Cramer, C. J.; Truhlar, D. G. PhysChemComm 2002, 5, 117.
25. (a) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
26. (b) Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
27. Starck, B. In Molecular Constants from Microwave Spectroscopy, Landolt-Börnstein, New Series, Group II; Hellwege, K.-H., Hellwege, A. M., Eds.; Springer-Verlag: Berlin, 1967; Vol. 4, p 136.
28. Demaison, J.; Hüttner, W.; Starck, B.; Buck, I.; Tischer, R.; Winnewisser, M. In Molecular Constants, Landolt-Börnstein, New Series, Group II; Hellwege, K.-H., Hellwege, A. M., Eds.; Springer-Verlag: Berlin, 1974; Vol. 6, p 260.
29. Demaison, J.; Dubrulle, A.; Hüttner, W.; Tiemann, E. In Molecular Constants from Microwave Spectroscopy, Landolt-Börnstein, New Series, Group II; Hellwege, K.-H., Hellwege, A. M., Eds.; Springer-Verlag: Berlin, 1982; Vol. 14a, p 584.
30. Mayer, I. Chem. Phys. Lett. 1983, 97, 270.
31. Mayer, I. Chem. Phys. Lett. 1985, 117, 396.
32. Mayer, I. Int. J. Quantum Chem. 1986, 29, 73.
33. Novick, S. E. J. Phys. Chem. 1986, 90, 3871.
34. NAG Fortran 90 Library, 4 ed.; The Numerical Algorithms Group, Inc.: Oxford, 2000.
35. Haiduke, R. L. A.; de Oliveira, A. E.; Bruns, R. E. J. Phys. Chem. A 2002, 106, 1824.
36. Matta, C. F.; Gillespie, R. J. J. Chem. Educ. 2002, 79, 1141.
37. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1989, 11, 361.
38. Sana, M.; Leroy, G.; Wilante, C. Organometallics 1992, 11, 781.
39. Pawelke, G. In Advances in Boron Chemistry; Siebert, W., Ed.; Royal Society of Chemistry: London, 1997; p 244.
40. (a) HONDOPLUS-v4.4 by H. Nakamura, J. D. Xidos, J. D. Thompson, J. Li, G. D. Hawkins, T. Zhu, B. J. Lynch, Y. Volobuev, D. Rinaldi, D. A. Liotard, C. J. Cramer, D. G. Truhlar, University of Minnesota, Minneapolis, 2003, based on HONDO-v.99.6.
41. (b) M. Dupuis, A. Marquez, E. R. Davidson, HONDO 99.6, 1999, based on HONDO 95.3 by M. Dupuis, A. Marquez, E. R. Davidson, Quantum Chemistry Program Exchange (QCPE), Indiana University, Bloomington, IN. 47405.
42. Xidos, J. D.; Li, J.; Thompson, J. D.; Hawkins, G. D.; Winget, P. D.; Zhu, T.; Rinaldi, D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G.; Frisch, M. J. MN-GSM, version 3.1, University of Minnesota, Minneapolis, MN 55455-0431, 2003.
43. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; 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.; Salvador, P.; Dannenberg, J. J.; 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.; 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. Gaussian98, revision A.11;Gaussian, Inc.: Pittsburgh, PA, 2002.