Journal of Atomic, Molecular, and Optical Physics
Volume 2012 (2012), Article ID 754879, 8 pages
Theoretical Investigation of the Cooperativity in CH3CHO·2H2O, CH2FCHO·2H2O, and CH3CFO·2H2O Systems
1Department of Chemistry, North Eastern Hill University, Shillong 793022, India
2Department of Chemistry, University of Leuven, 200F Celestijnenlaan, Heverlee 3001, Belgium
Received 29 February 2012; Accepted 30 April 2012
Academic Editor: Joanna Sadlej
Copyright © 2012 Asit K. Chandra and Thérèse Zeegers-Huyskens. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
- H. S. Frank and W.-Y. Wen, “Ion-solvent interaction. Structural aspects of ion-solvent interaction in aqueous solutions: a suggested picture of water structure,” Discussions of the Faraday Society, vol. 24, pp. 133–140, 1957.
- F. Kohler and P. Huyskens, “Some aspects of the structure and interaction potential of hydrogen bonded complexes,” Advances in Molecular Relaxation Processes, vol. 8, no. 2, pp. 125–154, 1976.
- V. Gutman, Structure and Bonding, vol. 15, p. 141, 1974.
- P. L. Huyskens, “Factors governing the influence of a first hydrogen bond on the formation of a second one by the same molecule or ion,” Journal of the American Chemical Society, vol. 99, p. 2576, 1993.
- A. Karpfen, “Case studies of cooperativity in hydrogen-bonded clusters and polymers in Hydrogen Bonding,” in Hydrogen Bonding : A Theoretical Perspective, S. Scheiner, Ed., Oxford University Press, New York, NY, USA, 1997.
- G. A. Jeffrey, An Introduction in Hydrogen Bonding, Oxford University Press, New York, NY, USA, 1997.
- T. Zeegers-Huyskens, “Cooperative effects involved in hydrogen bond formation,” in Recent Research Developments in Physical Chemistry, S. G. Pandai , Ed., vol. 2, 1998.
- W. A. P Luck, “How to understand liquids” in Intermolecular Forces: An Introduction to Modern Methods and Results,” in Intermolecular Forces: An Introduction to Modern Methods and Results, P. L. Huyskens, W. A. P. Luck, and T. Zeegers-Huyskens, Eds., Springer, Berlin, Germany, 1991.
- G. Chalasinski and M. M. Szczesniak, “Origins of structure and energetics of van der waals clusters from ab initio calculations,” Chemical Reviews, vol. 94, no. 7, pp. 1723–1765, 1994.
- J. E. H. Koehler, W. Saenger, and B. Lesyng, “Cooperative effects in extended hydrogen bonded systems involving O–H groups. Ab initio studies of the cyclic S4 water tetramer,” Journal of Computational Chemistry, vol. 8, no. 8, pp. 1090–1098, 1987.
- O. Mó, M. Yanez, and J. Elguero, “Cooperative (nonpairwise) effects in water trimers: an ab initio molecular orbital study,” Journal of Chemical Physics, vol. 97, p. 6628, 1992.
- W. A. P. Luck, D. Klein, and K. Rangsriwatanonon, “Anti-cooperativity of the two water OH groups,” Journal of Molecular Structure, vol. 416, pp. 287–296, 1997.
- K. Hermansson, “Blue-shifting Hydrogen Bonds,” Journal of Physical Chemistry A, vol. 106, p. 4696, 2002.
- M. F. Rode and J. Sadlej, “The (H2O)2CO ternary complex: cyclic or linear?” Chemical Physics Letters, vol. 342, pp. 220–230, 2001.
- T. Kar and S. Scheiner, “Comparison of cooperativity in CH⋯O and OH⋯O hydrogen bonds,” Journal of Physical Chemistry A, vol. 108, no. 42, pp. 9161–9168, 2004.
- Q. Li, X. An, B. Gong, and J. Cheng, “Cooperativity between OH⋯O and CH⋯O hydrogen bonds involving dimethyl sulfoxide-H2O-H2O complex,” Journal of Physical Chemistry A, vol. 111, pp. 10166–10169, 2007.
- A. Karpfen and E. S. Kryachko, “Blue-shifted A-H stretching modes and cooperative hydrogen bonding. 1. Complexes of substituted formaldehyde with cyclic hydrogen fluoride and water clusters,” Journal of Physical Chemistry A, vol. 111, no. 33, pp. 8177–8187, 2007.
- T. Kar and S. Scheiner, “Cooperativity of conventional and unconventional hydrogen bonds involving imidazole,” International Journal of Quantum Chemistry, vol. 106, no. 4, pp. 843–851, 2006.
- N. Dozova, L. Krim, M.E. Alikhami, and N. Lacome, “Vibrational spectra and structure of CH3 Cl : (H2O)2 and CH3 Cl : (D2O)2 complexes. IR matrix isolation and ab initio calculations,” Journal of Physical Chemistry A, vol. 111, no. 40, pp. 10055–10061, 2007.
- E. L. Angelina and N. M. Peruchena, “Strength and nature of hydrogen bonding interactions in mono- and di-hydrated formamide complexes,” Journal of Physical Chemistry A, vol. 115, no. 18, pp. 4701–4710, 2011.
- M. Smiechowski, “Theoretical study of the structure, energetics and vibrational frequencies of water-acetone and water-butanone complexes,” Chemical Physics Letters, vol. 480, no. 4–6, pp. 178–184, 2009.
- A. K. Chandra and T. Zeegers-Huyskens, “A theoretical investigation of the interaction between substituted carbonyl derivatives and water: open or cyclic complexes?” Journal of Computational Chemistry, vol. 33, no. 11, pp. 1131–1141, 2012.
- A. D. Becke, “Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing,” Journal of Chemical Physics, vol. 104, p. 1040, 1996.
- M. J. Frisch, Gaussian 03, Revision D. 01, Gaussian, Wallingford, Conn, USA, 2004.
- S. F. Boys and F. Bernardi, Molecular Physics, vol. 19, p. 553, 1970.
- S. S. Xantheas, “On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy,” Journal of Chemical Physics, vol. 104, p. 8821, 1996.
- M. Masella and J. P. Flament, “A theoretical study of five water/ammonia/formaldehyde cyclic trimers: influence of cooperative effects,” Journal of Chemical Physics, vol. 110, no. 15, pp. 7245–7255, 1999.
- M. Weimann, M. Fárník, M. A. Suhm, M. E. Alikhani, and J. Sadlej, “Cooperative and anticooperative mixed trimers of HCl and methanol,” Journal of Molecular Structure, vol. 790, no. 1–3, pp. 18–26, 2006.
- A. E. Reed, L. A. Curtiss, and F. Weinhold, “Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint,” Chemical Reviews, vol. 88, no. 6, pp. 899–926, 1988.
- ν(C=O) (cm−1) = r(C=O) (Å) 6722.
- F. Bohlmann, “Die Konfiguration des Matrins,” Angewandte Chemie International Edition, vol. 69, no. 20, p. 642, 1957.
- E. E. Ernstbrunner and J. Hudec, “Bohlmann bands, a reassessment,” Journal of Molecular Structure, vol. 17, no. 2, pp. 249–256, 1973.
- A. Barnes, “Blue-shifting hydrogen bonds- arethey proper or improper?” Journal of Molecula Structure, vol. 113, p. 259, 1983.
- A. Barnes and T. R. Beech, “The vibrational spectrum of the dimethylether-water complex,” Chemical Physics Letters, vol. 94, p. 568, 1983.
- A. Karpfen and E. S. Kryachko, “On blue shifts of C-H stretching modes of dimethyl ether in hydrogen- and halogen-bonded complexes,” Chemical Physics Letters, vol. 431, no. 4–6, pp. 428–433, 2006.
- B. Nelander, “A matrix isolation study of the water-formaldehyde complex The far-infrared region,” Chemical Physics, vol. 159, p. 281, 1992.
- T. Zeegers-Huyskens, “Vibrational frequencies in hydrogen-bonded and non-hydrogen-bonded CH groups,” Journal of Molecular Structure, vol. 887, no. 1–3, pp. 2–8, 2008.
- A. K. Chandra, S. Parveen, and T. Zeegers-Huyskens, “Anomeric effect in the symmetrical and asymmetrical structure of triethylamine,” Journal of Physical Chemistry, vol. 115, p. 8884, 2007.
- A.Y. Li, “Theoretical study of linear and bifurcated H-bonds in the systems Y⋯H2CZn,” Journal of Molecular Structure, vol. 862, p. 31, 2008.
- T. Zeegers-Huyskens and E. S. Kryachko, “Methyl formate and its mono and difluoro derivatives: conformational manifolds, basicity, and interaction with HF theoretical investigation,” Journal of Physical Chemistry A, vol. 115, no. 45, pp. 12586–12601, 2011.
- Y. Gu, T. Kar, and S. Scheiner, “Fundamental properties of the CH⋯O interaction: is it atrue hydrogen bond?” Journal of the American Chemical Society, vol. 121, no. 40, pp. 9411–9422, 1999.
- A. Masunov, J. J. Dannenberg, and R. H. Contreras, “C-H bond-shortening upon hydrogen bond formation: influence of an electric field,” Journal of Physical Chemistry A, vol. 105, no. 19, pp. 4737–4740, 2001.
- K. Hermansson, “Blue-shifting hydrogen bonds,” Journal of Physical Chemistry A, vol. 106, no. 18, pp. 4695–4702, 2002.
- S. N. Delanoye, W. A. Herrebout, and B. J. van der Veken, “Improper or classical hydrogen bonding? A comparative cryosolutions infrared study of the complexes of HCCIF2, HCCI2F, and HCCI3 with dimethyl ether,” Journal of the American Chemical Society, vol. 124, no. 25, pp. 7490–7498, 2002.
- X. Li, L. Liu, and H. B. Schlegel, “On the physical origin of blue-shifted hydrogen bonds,” Journal of the American Chemical Society, vol. 124, no. 32, pp. 9639–9647, 2002.
- I. V. Alabugin, M. Manoharan, S. Peabody, and F. Weinhold, “Electronic basis of improper hydrogen bonding: a subtle balance of hyperconjugation and rehybridization,” Journal of the American Chemical Society, vol. 125, no. 19, pp. 5973–5987, 2003.
- A. Karpfen and E. S. Kryachko, “On the intramolecular origin of the blue shift of a-h stretching frequencies: triatomic hydrides HAX,” Journal of Physical Chemistry A, vol. 113, no. 17, pp. 5217–5223, 2009.
- J. Joseph and E. D. Jemmis, “Red-, blue- or no-shift in hydrogen bonds: an unified explanation,” Journal of the American Chemical Society, vol. 129, no. 15, pp. 4620–4632, 2007.
- T. Zeegers-Huyskens, “Non-linearity of the cooperativity effects in hydrogen bond complexes involving hydrogen halides in solid argon,” Journal of Molecular Structure, vol. 297, pp. 149–150, 1993.