Strength and nature of hydrogen bonding interactions in mono- and di-hydrated formamide complexes.

Journal of Physical Chemistry A

Volumn 115, Issue 18, 2011, Pages 4701-4710

  Angelina, Emilio L ^a   Peruchena, Nélida M ^a  

^a UNIVERSIDAD NACIONAL DEL NORDESTE   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS IN MOLECULES THEORY; BIFUNCTIONAL; BOND CRITICAL POINTS; COOPERATIVITY; DECOMPOSITION ANALYSIS; ELECTRON DELOCALIZATION; ELECTRON DENSITIES; ELECTRON ENERGIES; ELECTRONIC DENSITY DISTRIBUTION; ELECTROSTATIC ENERGIES; FORMAMIDES; H-BONDS; HYDROGEN BONDING INTERACTIONS; HYDROGEN BONDINGS; INTERACTION ENERGIES; KINETIC ENERGY DENSITY; LAPLACIANS; MUTUAL REINFORCEMENT; SELF-CONSISTENT FIELD; STRUCTURAL CHANGE; TOPOLOGICAL PROPERTIES; VIRIAL THEOREMS; WATER MOLECULE;

AMIDES; CARRIER CONCENTRATION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRON DENSITY MEASUREMENT; ELECTRON ENERGY LEVELS; ELECTRON ENERGY LOSS SPECTROSCOPY; ELECTRONS; HYDRATION; HYDROGEN; HYDROGEN BONDS; KINETIC ENERGY; MOLECULES; TOPOLOGY;

COMPLEXATION;

FORMAMIDE; FORMAMIDE DERIVATIVE; WATER;

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

FORMAMIDES; HYDROGEN BONDING; MOLECULAR STRUCTURE; QUANTUM THEORY; WATER;

EID: 79955829825     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp1105168     Document Type: Article

References (58)

1. Mandal, A.; Prakash, M.; Kumar, R. M.; Parthasarathi, R.; Subramanian, V. J. Phys. Chem. A 2010, 114, 2250
2. Parthasarathi, R.; Subramanian, V.; Sathyamurthy, N. J. Phys. Chem. A 2005, 109, 843
3. Ludwig, R. Angew. Chem., Int. Ed. 2001, 40, 1808
4. Jeffrey, G. A.; Saenger, W. Hydrogen Bonding in Biological Structures; Springer-Verlag: New York, 1991.
5. Znamenskiy, V. S.; Green, M. E. J. Chem. Theory. Comput. 2007, 3, 103
6. Kar, T.; Scheiner, S. J. Phys. Chem. A 2004, 108, 9161
7. Cabaleiro-Lago, E. M.; Otero, J. R. J. Chem. Phys. 2002, 117, 1621
8. Kobko, N.; Paraskevas, L.; del Rio, E.; Dannenberg, J. J. J. Am. Chem. Soc. 2001, 123, 4348
9. Parra, R. D.; Furukawa, M.; Gong, B.; Zeng, X. C. J. Chem. Phys. 2001, 115, 6030
10. Parra, R. D.; Gong, B.; Zeng, X. C. J. Chem. Phys. 2001, 115, 6036
11. Vallejos, M. M.; Angelina, E. L.; Peruchena, N. M. J. Phys. Chem. A 2010, 114, 2855
12. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Oxford University Press: New York, 1994.
13. Popelier, P. L. Atoms in Molecules: An Introduction; Prentice Hall: New York, 2000.
14. Gledening, E. D.; Reed, A. E.; Carpenter, J. A.; Weinhold, F. NBO, version 3.1; University of Wisconsin: Madison, WI.
15. Blanco, S.; López, J. C.; Lesarri, A.; Alonso, J. L. J. Am. Chem. Soc. 2006, 128, 12111
16. Nagaraju, M.; Narahari Sastry, G. Int. J. Quantum Chem. 2010, 110, 1994
17. Masella, M.; Flament, J. P. J. Chem. Phys. 1998, 108, 7141
18. Geronimo, I.; Chéron, N.; Fleurat-Lessard, P.; Dumont, É. Chem. Phys. Lett. 2009, 481, 173
19. Bachrach, S. M.; Nguyen, T. T.; Demoin, D. W. J. Phys. Chem. A 2009, 113, 6172
20. Michaux, C.; Wouters, J.; Perpète, E. a.; Jacquemin, D. J. Phys. Chem. B 2008, 112, 7702
21. Nguyen, M. T.; Matus, M. H.; Jackson, V. E.; Vu, T. N.; Rustad, J. R.; Dixon, D. A. J. Phys. Chem. A 2008, 112, 10386
22. Mejía, S. M.; Espinal, J. F.; Mondragón, F. THEOCHEM 2009, 901, 186
23. Mejía, S. M.; Espinal, J. F.; Restrepo, A.; Mondragón, F. J. Phys. Chem. A 2007, 111, 8250
24. Oliveira, B. G.; Vasconcellos, M. L. A. A. THEOCHEM 2006, 774, 83
25. Fileti, E. E.; Canuto, S. Int. J. Quantum Chem. 2005, 102, 554
26. Gonzàlez, L.; Mó, O.; Yàñez, M. J. Chem. Phys. 1998, 109, 139
27. Stevens, W. J.; Fink, W. H. Chem. Phys. Lett. 1987, 139, 15
28. Grabowski, S. J.; Sokalski, W. A.; Leszczynski, J. J. Phys. Chem. A 2006, 110, 4772
29. Grabowski, S. J.; Sokalski, W. A.; Dyguda, E.; Leszczyński, J. J. Phys. Chem. B 2006, 110, 6444
30. Gora, R. W.; Grabowski, S. J.; Leszczynski, J. J. Phys. Chem. A 2005, 109, 6397
31. Grabowski, S. J. Croat. Chem. Acta 2009, 82, 185
32. Hernandes, M. Z. AGOA Program, version 2.0; Depto. de Ciěncias Farmacěuticas (UFPE), Recife: Pernambuco, Brazil, 2003. http://www.ufpe.br/farmacia/zaldini/agoa.html.
33. Oliveira, B. G.; Araújo, R. C. M. U.; Carvalho, A. B.; Ramos, M. N.; Hernandes, M. Z.; Cavalcante, K. R. THEOCHEM 2007, 802, 91
34. Schlegel, H. B. J. Comput. Chem. 1982, 3, 214
35. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553
36. 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, 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, G. 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, revision D.01; Gaussian, Inc.: Wallingford CT, 2004.
37. Dannenberg, J. J. J. Phys. Chem. A 2006, 110, 5798
38. Biegler-König, F.; Schönbohn, J. AIM2000 Program Package, version 2.0; Buöro fur Innovative Software Streibel Biegler-König: Bielefeld, Germany, 2002, (Chemical advice by R. F. W. Bader).
39. 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.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347
40. Cabaleiro-Lago, E. M.; Rodríguez Otero, J. J. Chem. Phys. 2002, 117, 1621
41. Fogarasi, G.; Szalay, P. G. J. Phys. Chem. A 1997, 101, 1400
42. Beck, J. F.; Mo, Y. J. Comput. Chem. 2007, 28, 455
43. Mo, Y.; Schleyer, P. v. R.; Wu, W.; Lin, M.; Zhang, Q.; Gao, J. J. Phys. Chem. A 2003, 107, 10011
44. Glendening, E. D.; Hrabal, J. A. J. Am. Chem. Soc. 1997, 119, 12940
45. Lauvergnat, D.; Hiberty, P. C. J. Am. Chem. Soc. 1997, 119, 9478
46. Lovas, F. J.; Suenram, R. D.; Fraser, G. T.; Gillies, C. W.; Zozom, J. J. Chem. Phys. 1988, 88, 722
47. Engdahl, A.; Nelander, B.; Åstrand, P. O. J. Chem. Phys. 1993, 99, 4894
48. Fu, A.; Du, D.; Zhou, Z. THEOCHEM 2003, 623, 315
49. Bertolasi, V.; Pretto, L.; Gilli, G.; Gilli, P. Acta Crystallogr., Sect. B 2006, 62, 850
50. Roohi, H.; Nowroozi, A. R.; Eshghi, F. Int. J. Quantum Chem. 2010, 110, 1489
51. Biswal, H. S.; Shirhatti, P. R.; Wategaonkar, S. J. Phys. Chem. A 2009, 113, 5633
52. Roohi, H.; Bagheri, S. Int. J. Quantum Chem. 2011, 111, 961
53. Bader, R. F. W.; Essén, H. J. Chem. Phys. 1984, 80, 1943
54. Cremer, D.; Kraka, E. Angew. Chem., Int. Ed. Engl. 1984, 23, 627
55. Espinosa, E.; Alkorta, I.; Elguero, J.; Molins, E. J. Chem. Phys. 2002, 117, 5529
56. Pakiari, A. H.; Eskandari, K. THEOCHEM 2006, 759, 51
57. Masunov, A.; Dannenberg, J. J.; Contreras, R. H. J. Phys. Chem. A 2001, 105, 4737
58. ct) term takes into account the "sharing" of electrons between the monomers and in turn the formation of a bond with some covalent character.