Ab initio study of ternary complexes X:(HCNH) +:Z with X, Z = NCH, CNH, FH, ClH, and FCl: Diminutive cooperative effects on structures, binding energies, and spin-spin coupling constants across hydrogen bonds

Journal of Physical Chemistry A

Volumn 115, Issue 45, 2011, Pages 12677-12687

  Del Bene, Janet E ^a   Alkorta, Ibon ^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 CALCULATIONS; AB INITIO STUDY; AIM ANALYSIS; BINARY COMPLEXES; COOPERATIVE EFFECTS; COUPLING CONSTANTS; DONOR ATOMS; ELECTRON-PAIR; PROTON ACCEPTORS; PROTON DONORS; SPIN-SPIN COUPLING CONSTANTS; TERNARY COMPLEX;

BINDING ENERGY; CALCULATIONS; HYDROGEN; HYDROGEN BONDS; POTENTIAL ENERGY; PROTONS;

COMPLEXATION;

CYANIC ACID DERIVATIVE; HYDROGEN CYANIDE; ISOCYANATE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; QUANTUM THEORY; THERMODYNAMICS;

CYANATES; HYDROGEN BONDING; HYDROGEN CYANIDE; MOLECULAR STRUCTURE; QUANTUM THEORY; THERMODYNAMICS;

EID: 80051788464     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp203576j     Document Type: Article

References (50)

1. Meot-Ner (Mautner), M. J. Am. Chem. Soc. 1978, 100, 4694
2. Hirao, K.; Yamabe, S.; Sano, M J. Phys. Chem. 1982, 86, 2626
3. Jucks, K. W.; Miller, R. E. J. Chem. Phys. 1988, 88, 6059
4. Ruoff, R. S.; Emilsson, T.; Klots, T. D.; Chuang, C.; Gutowsky, H. S. J. Chem. Phys. 1988, 89, 138
5. Jucks, K. W.; Miller, R. E. J. Chem. Phys. 1988, 88, 2196
6. Kurning, I. J.; Lischka, H.; Karpfen, A. J. Chem. Phys. 1990, 92, 2469
7. King, B. F.; Weinhold, F. J. Chem. Phys. 1995, 103, 333
8. King, B. F.; Farrar, T. C.; Weinhold, F. J. Chem. Phys. 1995, 103, 348
9. Karpfen, A. J. Phys. Chem. 1996, 100, 13474
10. Cabaleiro-Lago, E. M.; Ríos, M. A. J. Chem. Phys. 1998, 109, 3598
11. Nauta, K.; Miller, R. E. Science 1999, 283, 1895
12. Juranic, N.; Macura, S. J. Am. Chem. Soc. 2001, 123, 4099
13. Rivelino, R.; Chaudhuri, P.; Canuto, S. J. Chem. Phys. 2003, 118, 10593
14. Chen, C.; Liu, M.-H.; Wu, L.-S. J. Mol. Struct. (THEOCHEM) 2003, 630, 187
15. Alkorta, I.; Blanco, F.; Deyà, P. M.; Elguero, J.; Estarellas, C.; Frontera, A.; Quiñonero, D. Theor. Chem. Acc. 2010, 126, 1
16. Li, Q.; An, X.; Luan, F.; Li, W.; Gong, B.; Cheng, J.; Sun, J. J. Chem. Phys. 2008, 128, 154102
17. Li, Q.; Wang, X.; Cheng, J.; Li, W.; Gong, B.; Sun, J. Int. J. Quantum Chem. 2009, 109, 1396
18. Li, Q.; Liu, Z.; Cheng, J.; Li, W.; Gong, B.; Sun, J. J. Mol. Struct. (THEOCHEM) 2009, 896, 112
19. Alkorta, I.; Rozas, I.; Elguero, J. Theor. Chem. Acc. 1998, 99, 116
20. Provasi, P. F.; Aucar, G. A.; Sánchez, M.; Alkorta, I.; Elguero, J.; Sauer, S. P. A. J. Phys. Chem. A 2005, 109, 6555
21. Sánchez, M.; Provasi, P. F.; Aucar, G. A.; Alkorta, I.; Elguero, J. J. Phys. Chem. B 2005, 109, 18189
22. Solimannejad, M.; Malekani, M.; Alkorta, I. J. Phys. Chem. A 2010, 114, 12106
23. Del Bene, J. E.; Alkorta, I.; Elguero, J. J. Phys. Chem. A 2010, 114, 8463
24. McDowell, S. A. C.; Buckingham, A. D. J. Chem. Phys. 2010, 132, 64303
25. Del Bene, J. E.; Alkorta, I.; Elguero, J. J. Phys. Chem. A. 2010, 114, 12958
26. Del Bene, J. E.; Alkorta, I.; Elguero, J. Phys. Chem. Chem. Phys. 2011, DOI:10.1039/c1cp20480g.
27. Scheiner, S. Hydrogen Bonding; Oxford University Press: New York, 1997.
28. Pople, J. A.; Binkley, J. S.; Seeger, R. Int. J. Quantum Chem. 1976, 10, 1
29. Krishnan, R.; Pople, J. A. Int. J. Quantum Chem. 1978, 14, 91
30. Bartlett, R. J.; Silver, D. M. J. Chem. Phys. 1975, 62, 3258
31. Bartlett, R. J.; Purvis, G. D. Int. J. Quantum Chem. 1978, 14, 561
32. Hehre, W. J.; Ditchfield, R.; Pople, J. J. Chem. Phys. 1982, 56, 2257
33. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta. 1973, 28, 213
34. Spitznagel, G. W.; Clark, T.; Chandrasekhar, J.; Schleyer, P. v. R. J. Comput. Chem. 1982, 3, 363
35. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comput. Chem. 1983, 4, 294
36. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007
37. Woon, D. E; Dunning, T.H., Jr. J. Chem. Phys. 1995, 103, 4572
38. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; 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.; Gonzalez, C.; Pople, J. A. Gaussian 03, Gaussian, Inc.: Pittsburgh, PA, 2003.
39. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; The International Series of Monographs of Chemistry; Halpen, J.; Green, M. L. H., Eds.; Clarendon Press: Oxford, 1990.
40. Popelier, P. L. A. Atoms in Molecules: An Introduction; Prentice Hall: Upper Saddle River, NJ, 2000.
41. Keith, T. A. AIMAll, version 11.02.27, 2011; http://aim.tkgristmill.com.
42. Alkorta, I.; Picazo, O. ARKIVOC 2005, ix, 305
43. Perera, S. A.; Sekino, H.; Bartlett, R. J. J. Chem. Phys. 1994, 101, 2186
44. Perera, S. A.; Nooijen, M.; Bartlett, R. J. J. Chem. Phys. 1996, 104, 3290
45. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571
46. Kirpekar, S.; Jensen, H. J. Aa.; Oddershede, J. Chem. Phys. 1994, 188, 171
47. ACES II is a program product of the Quantum Theory Project, University of Florida by authors Stanton, J. F.; Gauss, J.; Watts, J. D.; Nooijen, M.; Oliphant, N.; Perera, S. A.; Szalay, P. G.; Lauderdale, W. J.; Gwaltney, S. R.; Beck, S.; Balkova, A.; Bernholdt, D. E.; Baeck, K.-K.; Tozyczko, P.; Sekino, H.; Huber, C.; Bartlett, R. J. Integral packages included are VMOL (Almlof, J.; Taylor, P. R.), VPROPS (Taylor, P. R.), and ABACUS (Helgaker, T.; Jensen, H. J. A.; Jorgensen, P.; Olsen, J.; Taylor, P. R.). Brillouin-Wigner perturbation theory was implemented by Pittner, J.
48. Rozas, I.; Alkorta, I.; Elguero, J. J. Am. Chem. Soc. 2000, 122, 11154
49. Mata, I.; Alkorta, I.; Molins, E.; Espinosa, E. Chem.-Eur. J. 2010, 16, 2442
50. Del Bene, J. E.; Elguero, J. In Computational Chemistry: Reviews of Current Trends; Leszczynski, J., Ed.; World Scientific Publishing Co. Pte, Ltd.: Singapore, 2006; Vol. 10, pp 229-264.