Interplay of F-H...F hydrogen bonds and P...N pnicogen bonds

Journal of Physical Chemistry A

Volumn 116, Issue 36, 2012, Pages 9205-9213

  Del Bene, Janet E ^a   Alkorta, Ibon ^b   Sánchez Sanz, Goar ^b   Elguero, José ^b  

^a YOUNGSTOWN STATE UNIVERSITY   (United States)

^b INSTITUTO DE QUÍMICA MÉDICA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MP2; ABSOLUTE VALUES; CHARGE TRANSFER TRANSITIONS; COUPLING CONSTANTS; COVALENT CHARACTER; ENERGETIC EFFECT; NBO ANALYSIS; PNICOGENS; STABILIZING EFFECTS;

CALCULATIONS; CHARGE TRANSFER; COMPLEXATION; SHIELDING;

HYDROGEN BONDS;

FLUORINE; HYDROGEN; LEWIS ACID; NITROGEN; PHOSPHORUS;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND;

FLUORINE; HYDROGEN; HYDROGEN BONDING; LEWIS ACIDS; MODELS, MOLECULAR; NITROGEN; PHOSPHORUS;

EID: 84866336078     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp307083g     Document Type: Article

References (51)

1. Zahn, S.; Frank, R.; Hey-Hawkins, E.; Kirchner, B. Chem.-Eur. J. 2011, 17, 6034-6038
2. Solimannejad, M.; Gharabaghi, M.; Scheiner, S. J. Chem. Phys. 2011, 134, 024312-024316
3. Scheiner, S. J. Chem. Phys. 2011, 134, 094315-094319
4. Scheiner, S. J. Phys. Chem. A 2011, 115, 11202-11209
5. Adhikari, U.; Scheiner, S. J. Phys. Chem. A 2012, 116, 3487-3497
6. Adhikari, U.; Scheiner, S. Chem. Phys. Lett. 2012, 532, 31-35
7. Scheiner, S. Chem. Phys. Lett. 2011, 514, 32-35
8. Scheiner, S. Chem. Phys. 2011, 387, 79-84
9. Scheiner, S. J. Chem. Phys. 2011, 134, 164313-164319
10. Adhikari, U.; Scheiner, S. J. Chem. Phys. 2011, 135, 184306-184315
11. Scheiner, S.; Adhikari, U. J. Phys. Chem. A 2011, 115, 11101-11110
12. Scheiner, S. Phys. Chem. Chem. Phys. 2011, 13, 13860-13872
13. Del Bene, J. E.; Alkorta, I.; Sánchez-Sanz, G.; Elguero, J. Chem. Phys. Lett. 2011, 512, 184-187
14. Del Bene, J. E.; Alkorta, I.; Sánchez-Sanz, G.; Elguero, J. J. Phys. Chem. A 2011, 115, 13724-13731
15. Adhikari, U.; Scheiner, S. Chem. Phys. Lett. 2012, 536, 30-33
16. Li, Q.-Z.; Li, R.; Liu, X.-F.; Li, W.-Z.; Cheng, J.-B. J. Phys. Chem. A 2012, 116, 2547-2553
17. Li, Q.-Z.; Li, R.; Liu, X.-F.; Li, W.-Z.; Cheng, J.-B. ChemPhysChem 2012, 13, 1205-1212
18. Del Bene, J. E.; Alkorta, I.; Sánchez-Sanz, G.; Elguero, J. J. Phys. Chem. A 2012, 116, 3056-3060
19. Del Bene, J. E.; Alkorta, I.; Sánchez-Sanz, G.; Elguero, J. Chem. Phys. Lett. 2012, 538, 14-18
20. Alkorta, I.; Sánchez-Sanz, G.; Elguero, J.; Del Bene, J. E. J. Chem. Theory Comp. 2012, 8, 2320-2327
21. Pople, J. A.; Binkley, J. S.; Seeger, R. Int. J. Quantum Chem. 1976, 10, 1-19
22. Krishnan, R.; Pople, J. A. Int. J. Quantum Chem. 1978, 14, 91-100
23. Bartlett, R. J.; Silver, D. M. J. Chem. Phys. 1975, 62, 3258-3268
24. Bartlett, R. J.; Purvis, G. D. Int. J. Quantum Chem. 1978, 14, 561-581
25. Del Bene, J. E. J. Phys. Chem. 1993, 97, 107-110
26. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007-1023
27. Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1995, 103, 4572-4585
28. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Gaussian 09, revision A.02; Gaussian, Inc.: Wallingford, CT, 2009.
29. Bader, R. F. W.; Halpen, J.; Green, M. L. H. Atoms in Molecules: A Quantum Theory, Clarendon Press: Oxford, U.K., 1990.
30. Popelier, P. L. A. Atoms in Molecules: An Introduction; Pearson Education Limited: Essex, U.K., 2000.
31. Keith, T. A. AIMAll; TK Gristmill Software: Overland Park, KS, 2011; see aim.tkgristmill.com.
32. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899-926
33. Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Weinhold, F. NBO 5.G; University of Wisconsin: Madison, WI, 2004.
34. 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.; Gamess, version 11; Iowa State University: Ames, IA, 2008.
35. Noury, S.; Krokidis, X.; Fuster, F.; Silvi, B. ToPMoD; Université Pierre et Marie Curie: Paris, France, 1999.
36. Silvi, B.; Savin, A. Nature 1994, 371, 683-686
37. Ditchfield, R. Mol. Phys. 1974, 27, 789-807
38. Perera, S. A.; Nooijen, M.; Bartlett, R. J. J. Chem. Phys. 1996, 104, 3290-3305
39. Perera, S. A.; Sekino, H.; Bartlett, R. J. J. Chem. Phys. 1994, 101, 2186-2196
40. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571-2577
41. Stanton, J. F.; Gauss, J.; Watts, J. D.; Nooijen, M.; Oliphant, N.; Perera, S. A.; Szalay, P. S.; Lauderdale, W. J.; Gwaltney, S. R.; ACES II; University of Florida: Gainesville, FL.
42. Alkorta, I.; Elguero, J. Struct. Chem. 2004, 15, 117-120
43. Tang, T. H.; Deretey, E.; Knak Jensen, S. J.; Csizmadia, I. G. Eur. Phys. J. D 2006, 37, 217-222
44. Vener, M. V.; Manaev, A. V.; Egorova, A. N.; Tsirelson, V. G. J. Phys. Chem. A 2007, 111, 1155-1162
45. Mata, I.; Alkorta, I.; Molins, E.; Espinosa, E. Chem.-Eur. J. 2010, 16, 2442-2452
46. Zeng, Y.; Li, X.; Zhang, X.; Zheng, S.; Meng, L. J. Mol. Model. 2011, 17, 2907-2918
47. Zhang, X.; Zeng, Y.; Li, X.; Meng, L.; Zheng, S. Struct. Chem. 2011, 22, 567-576
48. Sánchez-Sanz, G.; Trujillo, C.; Alkorta, I.; Elguero, J. ChemPhysChem 2012, 23, 847-856
49. Espinosa, E.; Alkorta, I.; Elguero, J.; Molins, E. J. Chem. Phys. 2002, 117, 5529-5542
50. Rozas, I.; Alkorta, I.; Elguero, J. J. Am. Chem. Soc. 2000, 122, 11154-11161
51. Ziółkowski, M.; Grabowski, S. J.; Leszczynski, J. J. Phys. Chem. A 2006, 110, 6514-6521