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44. Kleeberg H, Klein D, Luck WAP (1987) Quantitative infrared spectroscopic investigations of
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45. Mó O, Yáñez M, Elguero J (1992) Cooperative (nonpairwise) effects in water trimers: an
ab initio molecular orbital study. J Chem Phys 97(9):6628–6638
46. Hannachi Y, Silvi B, Bouteiller Y (1992) Ab initio study of the structure, cooperativity, and
vibrational properties of the H 2 O(HF) 2 hydrogen-bonded complex. J Chem Phys
97(3):1911–1918. doi:10.1063/1.463127
47. Karpfen A, Yanovitskii O (1994) Cooperativity in hydrogen-bonded clusters—an improved
ab-initio SCF study on the structure and energetics of neutral, protonated and deprotonated
chains and of neutral, cyclic hydrogen-fluoride oligomers. J Mol Struct Theochem 314(1–2)
:211–227
48. Mó O, Yáñez M, Elguero J (1994) Cooperative effects in the cyclic trimer of methanol. An
ab initio molecular orbital study. J Mol Struct Theochem 314(1–2):73–81
49. Suhai S (1994) Cooperativity and electron correlation effects on hydrogen-bonding in infinite
systems. Int J Quantum Chem 52(2):395–412. doi:10.1002/qua.560520213
50. Latajka Z, Scheiner S (1997) Structure, energetics and vibrational spectra of dimers, trimers,
and tetramers of HX (X = Cl, Br, I). Chem Phys 216(1–2):37–52. doi:10.1016/s0301-0104
(97)00012-8
51. Bryce RA, Vincent MA, Malcolm NOJ, Hillier IH, Burton NA (1998) Cooperative effects in
the structuring of fluoride water clusters: ab initio hybrid quantum mechanical/molecular
mechanical model incorporating polarizable fluctuating charge solvent. J Chem Phys
109(8):3077–3085. doi:10.1063/1.476900
52. González L, Mó O, Yáñez M (1998) High level ab initio and density functional theory
studies on methanol-water dimers and cyclic methanol(water)2 trimer. J Chem Phys
109(1):139–150
53. Masella M, Flament JP (1998) Relation between cooperative effects in cyclic water,
methanol/water, and methanol trimers and hydrogen bonds in methanol/water, ethanol/water,
and dimethylether/water heterodimers. J Chem Phys 108(17):7141–7151. doi:10.1063/1.
476131
54. Philp D, Robinson JMA (1998) A computational investigation of cooperativity in weakly
hydrogen-bonded assemblies. J Chem Soc-Perkin Trans 2(7):1643–1650. doi:10.1039/
a800931g
55. Cabaleiro-Lago EM, Ríos MA (2000) Ab initio study of interactions in methylamine clusters.
The significance of cooperative effects. J Chem Phys 112(5):2155–2163. doi:10.1063/1.
480781
56. Parra RD, Gong B, Zeng XC (2001) Energetics and cooperativity in three-center hydrogen
bonding interactions. II. Intramolecular hydrogen bonding systems. J Chem Phys 115(13):
6036–6041. doi:10.1063/1.1400142
57. Dannenberg JJ (2002) Cooperativity in hydrogen bonded aggregates. Models for crystals and
peptides. J Mol Struct 615(1–3):219–226. doi:10.1016/s0022-2860(02)00220-x
58. Karpfen A (2002) Cooperative effects in hydrogen bonding. In: Prigogine I, Rice SA
(eds) Advances in chemical physics, vol 123, pp 469–510. Wiley, New York. doi:10.1002/
0471231509.ch8
59. Wieczorek R, Dannenberg JJ (2003) Hydrogen-bond cooperativity, vibrational coupling, and
dependence of helix stability on changes in amino acid sequence in small 3(10)-helical
peptides. A density functional theory study. J Am Chem Soc 125(46):14065–14071. doi:10.
1021/ja034034t
60. Viswanathan R, Asensio A, Dannenberg JJ (2004) Cooperative hydrogen-bonding in models
of antiparallel beta-sheets. J Phys Chem A 108(42):9205–9212. doi:10.1021/jp047404o
61. Kriz J, Dybal J (2005) Cooperative H-bonds of macromolecules. 1. Binding of
low-molecular-weight ligands to polymers. J Phys Chem B 109(28):13436–13444. doi:10.
1021/jp051373v
486
K. Mykolayivna Lemishko et al.
Chem Phys 16:4305–4312
44. Kleeberg H, Klein D, Luck WAP (1987) Quantitative infrared spectroscopic investigations of
hydrogen-bond cooperativity. J Phys Chem 91(12):3200–3203. doi:10.1021/j100296a019
45. Mó O, Yáñez M, Elguero J (1992) Cooperative (nonpairwise) effects in water trimers: an
ab initio molecular orbital study. J Chem Phys 97(9):6628–6638
46. Hannachi Y, Silvi B, Bouteiller Y (1992) Ab initio study of the structure, cooperativity, and
vibrational properties of the H 2 O(HF) 2 hydrogen-bonded complex. J Chem Phys
97(3):1911–1918. doi:10.1063/1.463127
47. Karpfen A, Yanovitskii O (1994) Cooperativity in hydrogen-bonded clusters—an improved
ab-initio SCF study on the structure and energetics of neutral, protonated and deprotonated
chains and of neutral, cyclic hydrogen-fluoride oligomers. J Mol Struct Theochem 314(1–2)
:211–227
48. Mó O, Yáñez M, Elguero J (1994) Cooperative effects in the cyclic trimer of methanol. An
ab initio molecular orbital study. J Mol Struct Theochem 314(1–2):73–81
49. Suhai S (1994) Cooperativity and electron correlation effects on hydrogen-bonding in infinite
systems. Int J Quantum Chem 52(2):395–412. doi:10.1002/qua.560520213
50. Latajka Z, Scheiner S (1997) Structure, energetics and vibrational spectra of dimers, trimers,
and tetramers of HX (X = Cl, Br, I). Chem Phys 216(1–2):37–52. doi:10.1016/s0301-0104
(97)00012-8
51. Bryce RA, Vincent MA, Malcolm NOJ, Hillier IH, Burton NA (1998) Cooperative effects in
the structuring of fluoride water clusters: ab initio hybrid quantum mechanical/molecular
mechanical model incorporating polarizable fluctuating charge solvent. J Chem Phys
109(8):3077–3085. doi:10.1063/1.476900
52. González L, Mó O, Yáñez M (1998) High level ab initio and density functional theory
studies on methanol-water dimers and cyclic methanol(water)2 trimer. J Chem Phys
109(1):139–150
53. Masella M, Flament JP (1998) Relation between cooperative effects in cyclic water,
methanol/water, and methanol trimers and hydrogen bonds in methanol/water, ethanol/water,
and dimethylether/water heterodimers. J Chem Phys 108(17):7141–7151. doi:10.1063/1.
476131
54. Philp D, Robinson JMA (1998) A computational investigation of cooperativity in weakly
hydrogen-bonded assemblies. J Chem Soc-Perkin Trans 2(7):1643–1650. doi:10.1039/
a800931g
55. Cabaleiro-Lago EM, Ríos MA (2000) Ab initio study of interactions in methylamine clusters.
The significance of cooperative effects. J Chem Phys 112(5):2155–2163. doi:10.1063/1.
480781
56. Parra RD, Gong B, Zeng XC (2001) Energetics and cooperativity in three-center hydrogen
bonding interactions. II. Intramolecular hydrogen bonding systems. J Chem Phys 115(13):
6036–6041. doi:10.1063/1.1400142
57. Dannenberg JJ (2002) Cooperativity in hydrogen bonded aggregates. Models for crystals and
peptides. J Mol Struct 615(1–3):219–226. doi:10.1016/s0022-2860(02)00220-x
58. Karpfen A (2002) Cooperative effects in hydrogen bonding. In: Prigogine I, Rice SA
(eds) Advances in chemical physics, vol 123, pp 469–510. Wiley, New York. doi:10.1002/
0471231509.ch8
59. Wieczorek R, Dannenberg JJ (2003) Hydrogen-bond cooperativity, vibrational coupling, and
dependence of helix stability on changes in amino acid sequence in small 3(10)-helical
peptides. A density functional theory study. J Am Chem Soc 125(46):14065–14071. doi:10.
1021/ja034034t
60. Viswanathan R, Asensio A, Dannenberg JJ (2004) Cooperative hydrogen-bonding in models
of antiparallel beta-sheets. J Phys Chem A 108(42):9205–9212. doi:10.1021/jp047404o
61. Kriz J, Dybal J (2005) Cooperative H-bonds of macromolecules. 1. Binding of
low-molecular-weight ligands to polymers. J Phys Chem B 109(28):13436–13444. doi:10.
1021/jp051373v
486
K. Mykolayivna Lemishko et al.