Cooperative and diminutive unusual weak bonding in F3CX⋯ HMgH⋯Y and F3CX⋯Y⋯HMgH Trimers (X = Cl, Br; Y = HCN, and HNC)

Journal of Physical Chemistry A

Volumn 114, Issue 45, 2010, Pages 12106-12111

  Solimannejad, Mohammad ^a   Malekani, Masumeh ^a   Alkorta, Ibon ^b  

^a ARAK UNIVERSITY   (Iran)

^b INSTITUTO DE QUÍMICA MÉDICA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS IN MOLECULES; BASIS SETS; COMPUTATIONAL LEVEL; COOPERATIVITY; DIHYDROGEN; DIHYDROGEN BONDS; ELECTRON DENSITIES; ENERGETIC EFFECT; INFRARED SPECTRUM; INTERMOLECULAR INTERACTIONS; MANY-BODY INTERACTIONS; MOLECULAR ELECTROSTATIC POTENTIALS; MOLECULAR GEOMETRIES; MP2 CALCULATIONS; SHIFT MAPS; WEAK BONDING; WEAK INTERACTIONS;

BINDING ENERGY; ELECTRONIC PROPERTIES; HYDROGEN BONDS; SPECTROSCOPY;

COMPLEXATION;

BROMINE; CHLORINE; HYDROGEN; HYDROGEN CYANIDE; MAGNESIUM;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRON; HYDROGEN BOND; ISOMERISM; THERMODYNAMICS; VIBRATION;

BROMINE; CHLORINE; ELECTRONS; HYDROGEN; HYDROGEN BONDING; HYDROGEN CYANIDE; ISOMERISM; MAGNESIUM; MODELS, MOLECULAR; MOLECULAR CONFORMATION; THERMODYNAMICS; VIBRATION;

EID: 78449307006     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp1075687     Document Type: Article

References (57)

1. Muller-Dethlefs, K.; Hobza, P. Chem. Rev. 2000, 100, 143
2. Metrangolo, P.; Neukirch, H.; Pilati, T.; Resnati, G. Acc. Chem. Res. 2005, 38, 386
3. Fourmigueé, M. Curr. Opin. Solid State Mater. Sci. 2009, 13, 36
4. Metrangolo, P.; Resnati, G., Eds. Halogen Bonding: Fundamentals and Applications of Structural Bonds; Berlin: Springer; 2007; Vol. 126.
5. Lipkowski, P.; Grabowski, S. J.; Leszczynski, J. J. Phys. Chem. A 2006, 110, 10296
6. Li, Q.; Yuan, H.; Jing, B.; Liu, Z.; Li, W.; Cheng, J.; Gong, B.; Sun, J. J. Mol. Struct (THEOCHEM) 2010, 942, 145
7. Li, Q.-Z.; Dong, X.; Jing, B.; Li, W.-Z.; Cheng, J.-B.; Gong, B.-A.; Yu, Z.-W. J. Comput. Chem. 2010, 31, 1662
8. Solimannejad, M.; Malekani, M.; Alkorta, I. J. Mol. Struct (THEOCHEM) 2010, 955, 140
9. Clark, T.; Hennemann, M.; Murray, J. S.; Politzer, P. J. Mol. Model. 2007, 13, 291
10. Auffinger, P.; Hays, F. A.; Westhof, E.; Shing, Ho. P. Proc Nat Acad Sci 2004, 101, 16789
11. Politzer, P.; Lane, P.; Concha, M. C.; Ma, Y.; Murray, J. S. J Mol Model 2007, 13, 305
12. Murray, J. S.; Lane, P.; Politzer, P. Int. J. Quantum Chem. 2007, 107, 2286
13. Murray, J. S.; Concha, M. C.; Lane, P.; Hobza, P.; Politzer, P. J Mol Model 2008, 14, 699
14. Metrangolo, P.; Neukirsch, H.; Pilati, T.; Resnati, G. Acc. Chem. Res. 2005, 38, 386
15. Metrangolo, P.; Resnati, G.; Pilati, T.; Liantonio, R.; Meyer, F. J. Polymer Sci. A 2007, 45, 1
16. Alkorta, I.; Rozas, I.; Elguero, J. Chem Soc Rev 1998, 27, 163
17. Desiraju, G. R.; Steiner, T. The Weak Hydrogen Bond; Oxford University Press: Oxford, 1999.
18. Alkorta, I.; Zborowski, K.; Elguero, J.; Solimannejad, M. J. Phys. Chem. A 2006, 110, 10279
19. Solimannejad, M.; Boutalib, A. Chem. Phys. 2006, 320, 275
20. Solimannejad, M.; Alkorta, I. Chem. Phys. 2006, 324, 459
21. Solimannejad, M.; Scheiner, S. J. Phys. Chem. A. 2005, 109, 11933
22. Solimannejad, M.; Scheiner, S. J. Phys. Chem. A. 2005, 109, 6137
23. Custelcean, R.; Jackson, J. E. Chem. Rev 2001, 101, 1963
24. Rozas, I.; Alkorta, I.; Elguero, J. J. Phys. Chem. A 1997, 101, 4236
25. Grabowski, S. J.; Sokalski, W. A.; Leszczynski, J. Chem. Phys. Lett. 2006, 422, 334
26. Alkorta, I.; Blanco, F.; Deya, P. M.; Elguero, J.; Estarellas, C.; Frontera, A.; Quinonero, D. Theor. Chem. Acc. 2010, 126, 1
27. Scheiner, S. Hydrogen Bonding. A Theoretical Perspective; Oxford University Press: Oxford, 1997.
28. Moé, O.; Yaéñez, M.; Elguero, J. J. Chem. Phys. 1992, 97, 6628
29. Hodges, M. P.; Stone, A. J.; Xantheas, S. S. J. Phys. Chem. A 1997, 101, 9163
30. Masella, M.; Flament, J. P. J. Chem. Phys. 1998, 108, 7141
31. Zi?łkowski, M.; Grabowski, S. J.; Leszczynski, J. J. Phys. Chem. A 2006, 110, 6514
32. Kar, T.; Scheiner, S. Int. J. Quantum Chem. 2006, 106, 843
33. Moé, O.; Yaéñez, M.; Del Bene, J. E.; Alkorta, I.; Elguero, J. ChemPhysChem 2005, 6, 1411
34. Rivelino, R.; Canuto, S. J. Phys. Chem. A 2001, 105, 11260
35. McDowell, S. A. C.; Buckingham, A. D. J. Chem. Phys. 2010, 132 064303
36. Ravishankara, A. R.; Solomon, S.; Turnipseed, A. A.; Warren, R. F. Science 1993, 259, 194
37. Bogdanovic, B. Angew. Chem., Int. Ed. 1985, 24, 262
38. Riley, K. E.; Pitonak, M.; J. Cerny, J.; Hobza, P. J. Chem. Theory Comput. 2010, 6, 66
39. Fri12:53 AM 11/23/2010S chlegel, 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.; Bakken, V.; 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, revision B02; Gaussian, Inc.: Pittsburgh, PA, 2003.
40. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553
41. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Oxford University Press: Oxford, U.K., 1990.
42. Keith, T. A. AIMAll, Version 08.11.29; 2008;, aim.tkgristmill.com.
43. Alkorta, I.; Picazo, O. ARKIVOC 2005, ix, 305
44. Lucas, X.; Estarellas, C.; Escudero, D.; Frontera, A.; Quiñonero, D.; Deyà, P. M. ChemPhysChem 2009, 10, 2256
45. Gong, B.; Jing, B.; Li, Q.; Liu, Z.; Li, W.; Cheng, J.; Zheng, Q.; Sun, J. Theor. Chem. Acc. 2010, 127, 303
46. White, J. C.; Davidson, E. R. J. Chem. Phys. 1990, 93, 8029
47. Valiron, P.; Mayer, I. Chem. Phys. Lett. 1997, 275, 46
48. Hankins, D.; Moskowitz, J. W.; Stillinger, F. H. J. Chem. Phys. 1970, 53, 4544
49. Kleeberg, H.; Klein, D.; Luck, W. A. P. J. Phys. Chem. 1987, 91, 3200
50. Li, Q.; Lin, Q.; Li, W.; Cheng, J.; Gong, B.; Sun, J. ChemPhysChem 2008, 9, 2265
51. Iogansen, A. V. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 1999, 55, 1585
52. Mata, I.; Alkorta, I.; Molins, E.; Espinosa, E. Chem. - Eur. J. 2010, 16, 2442
53. Picazo, O.; Alkorta, I.; Elguero, J. J. Org. Chem. 2003, 68, 7485
54. Chemical Applications of Atomic And Molecular Electrostatic Potentials; Politzer, P., Trhular, D. Eds.; 1981.
55. Murray, J. S.; Ranganathan, S.; Politzer, P. J. Org. Chem. 1991, 56, 3734
56. Murray, J. S.; Politzer, P. J. Org. Chem. 1991, 56, 6715
57. Alkorta, I.; Blanco, F.; Elguero, J. J. Phys. Chem. A 2010, 114, 8457