Exploring (NH2F)2, H2FP:NFH2, and (PH2F)2 potential surfaces: Hydrogen bonds or pnicogen bonds?

Journal of Physical Chemistry A

Volumn 117, Issue 1, 2013, Pages 183-191

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

^a INSTITUTO DE QUÍMICA MÉDICA   (Spain)

^b YOUNGSTOWN STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MP2; ANTIBONDING; ANTIPARALLEL ALIGNMENT; BONDING PATTERNS; CHARGE TRANSFER TRANSITIONS; J VALUE; LINEAR ARRANGEMENTS; LOCAL MINIMUMS; LONE PAIR; MOMENT VECTOR; PNICOGENS; POTENTIAL SURFACES; SPIN-SPIN COUPLING CONSTANTS; STABLE COMPLEXES;

BINDING ENERGY; CHARGE TRANSFER; HYDROGEN BONDS; MONOMERS; SHIELDING;

COMPLEXATION;

FLUORINE; NITROGEN; PHOSPHORUS; PHOSPHORUS DERIVATIVE; QUATERNARY AMMONIUM DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; ENERGY TRANSFER; HYDROGEN BOND; THERMODYNAMICS;

ELECTRONS; ENERGY TRANSFER; FLUORINE; HYDROGEN BONDING; MODELS, MOLECULAR; NITROGEN; PHOSPHORUS; PHOSPHORUS COMPOUNDS; QUATERNARY AMMONIUM COMPOUNDS; THERMODYNAMICS;

MLCS; MLOWN;

EID: 84872291784     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp3100816     Document Type: Article

References (57)

1. Desiraju, G. R., Ed. Crystal Design, Structure and Function. Perspectives in Supramolecular Chemistry; Wiley: Chichester, U.K., 2003.
2. Braga, D.; Grepioni, F.; Orpen, A. G., Eds. Crystal Engineering: From Molecules and Crystals to Materials; NATO Science Series, Ser. C; Kluwer: Dordrecht, The Netherlands, 2005; Vol. 538.
3. Lehn, J. M. Chem. Soc. Rev. 2007, 36, 151-160
4. Grabowski, S. J. Hydrogen Bonding: New Insights; Springer: Dordrecht, The Netherlands, 2006.
5. Buckingham, A. D.; Del Bene, J. E.; McDowell, S. A. C. Chem. Phys. Lett. 2008, 463, 1-10
6. Gilli, G.; Gilli, P. The Nature of the Hydrogen Bond. Outline of a Comprehensive Hydrogen Bond Theory; IUCr Monographs on Crystallography, No. 23; Oxford Science Publications, Oxford University Press: Oxford, U.K., 2009.
7. Metrangolo, P.; Resnati, G. Halogen Bonding: Fundamental and Applications; Structure and Bonding; Springer: New York, 2008; Vol. 126.
8. Grabowski, S. J. J. Phys. Chem. A 2012, 116, 1838-1845
9. Alkorta, I.; Sánchez-Sanz, G.; Elguero, J.; Del Bene, J. E. J. Phys. Chem. A 2012, 116, 2300-2308
10. Zahn, S.; Frank, R.; Hey-Hawkins, E.; Kirchner, B. Chem.-Eur. J. 2011, 17, 6034-6038
11. Solimannejad, M.; Gharabaghi, M.; Scheiner, S. J. Chem. Phys. 2011, 134, 024312-024316
12. Scheiner, S. J. Chem. Phys. 2011, 134, 094315-094319
13. Scheiner, S. J. Phys. Chem. A 2011, 115, 11202-11209
14. Adhikari, U.; Scheiner, S. J. Phys. Chem. A 2012, 116, 3487-3497
15. Adhikari, U.; Scheiner, S. Chem. Phys. Lett. 2012, 532, 31-35
16. Scheiner, S. Chem. Phys. Lett. 2011, 514, 32-35
17. Scheiner, S. Chem. Phys. 2011, 387, 79-84
18. Scheiner, S. J. Chem. Phys. 2011, 134, 164313-164319
19. Adhikari, U.; Scheiner, S. J. Chem. Phys. 2011, 135, 184306-184310
20. Scheiner, S.; Adhikari, U. J. Phys. Chem. A 2011, 115, 11101-11110
21. Scheiner, S. Phys. Chem. Chem. Phys. 2011, 13, 13860-13872
22. Del Bene, J. E.; Alkorta, I.; Sánchez-Sanz, G.; Elguero, J. Chem. Phys. Lett. 2011, 512, 184-187
23. Del Bene, J. E.; Alkorta, I.; Sánchez-Sanz, G.; Elguero, J. J. Phys. Chem. A 2011, 115, 13724-13731
24. Adhikari, U.; Scheiner, S. Chem. Phys. Lett. 2012, 536, 30-33
25. Li, Q.-Z.; Li, R.; Liu, X.-F.; Li, W.-Z.; Cheng, J.-B. J. Phys. Chem. A 2012, 116, 2547-2553
26. Li, Q.-Z.; Li, R.; Liu, X.-F.; Li, W.-Z.; Cheng, J.-B. ChemPhysChem 2012, 13, 1205-1212
27. Del Bene, J. E.; Alkorta, I.; Sánchez-Sanz, G.; Elguero, J. J. Phys. Chem. A 2012, 116, 3056-3060
28. Del Bene, J. E.; Alkorta, I.; Sánchez-Sanz, G.; Elguero, J. Chem. Phys. Lett. 2012, 538, 14-18
29. Alkorta, I.; Sánchez-Sanz, G.; Elguero, J.; Del Bene, J. E. J. Chem. Theor. Comput. 2012, 8, 2320-2327
30. Del Bene, J. E.; Alkorta, I.; Sánchez-Sanz, G.; Elguero, J. J. Phys. Chem. A 2012, 116, 9205-9213
31. Boese, A. D.; Chandra, A.; Martin, J. M. L.; Marx, D. J. Chem. Phys. 2003, 119, 5965-5980
32. Pople, J. A.; Binkley, J. S.; Seeger, R. Int. J. Quantum Chem., Quantum Chem. Symp. 1976, 10, 1-19
33. Krishnan, R.; Pople, J. A. Int. J. Quantum Chem. 1978, 14, 91-100
34. Bartlett, R. J.; Silver, D. M. J. Chem. Phys. 1975, 62, 3258-3268
35. Bartlett, R. J.; Purvis, G. D. Int. J. Quantum Chem. 1978, 14, 561-581
36. Del Bene, J. E. J. Phys. Chem. 1993, 97, 107-110
37. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007-1023
38. Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1995, 103, 4572-4585
39. 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.
40. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Pearson Education Limited: London, 1990.
41. Popelier, P. L. A. Atoms in Molecules: An Introduction; Prentice Hall, Harlow, U.K., 2000.
42. Keith, T. A. AIMAll, TK Gristmill Software: Overland Park, KS, 2011; see aim.tkgristmill.com.
43. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899-926
44. 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.
45. 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.
46. Bulat, F.; Toro-Labbé, A.; Brinck, T.; Murray, J.; Politzer, P. J. Mol. Model. 2010, 16, 1679-1691
47. Bader, R. F. W.; Carroll, M. T.; Cheeseman, J. R.; Chang, C. J. Am. Chem. Soc. 1987, 109, 7968-7979
48. Ditchfield, R. Mol. Phys. 1974, 27, 789-807
49. Perera, S. A.; Nooijen, M.; Bartlett, R. J. J. Chem. Phys. 1996, 104, 3290-3305
50. Perera, S. A.; Sekino, H.; Bartlett, R. J. J. Chem. Phys. 1994, 101, 2186-2196
51. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571-2577
52. Stanton, J. F.; Gauss, J.; Watts, J. D.; Nooijen, M.; Oliphant, N.; Perera, S. A.; Szalay, P. S.; Lauderdale, W. J.; Gwaltney, S. R.; Beck, S.; ACES II; University of Florida: Gainesville, FL.
53. Andrews, L.; Lascola, R. J. Am. Chem. Soc. 1987, 109, 7020-7024
54. Dréan, P.; Paplewski, M.; Demaison, J.; Breidung, J.; Thiel, W.; Beckers, H.; Bürger, H. Inorg. Chem. 1996, 35, 7671-7678
55. Del Bene, J. E.; Bartlett, R. J. J. Am. Chem. Soc. 2000, 122, 10480-10481
56. Karplus, M. J. Chem. Phys. 1959, 30, 11-15
57. Del Bene, J. E.; Elguero, J. J. Phys. Chem. Lett. 2006, 111, 12543-12545