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The Dual Hydrogen Bond Web Site

    Our References

2013
1 • G. Gilli , V. Bertolasi, and P. Gilli, Cryst. Growth Des. Struct. 13: submitted.
Solid-State N–H∙∙∙O/O–H∙∙∙N Tautomerism in Resonance-Assisted 1-(Arylazo)-2-Naphthols and its Trough-Space π*←π Perturbation in TCNQ Cocrystals. A Variable-Temperature X-Ray Crystal Study.
2012
1 • V. Bertolasi, P. Gilli, and G. Gilli, Cryst. Growth Des. 12: 4758-4770.
Adducts of TCNQ with Neutral Nitrogen Bases. Their Rationalization in Terms of Intermolecular Charge-Transfer (CT) or Electron Donor–Acceptor (EDA) Interactions.
2 • G. Gilli and P. Gilli, in Supramolecular Chemistry: From Molecules to Nanomaterials, J. Steed and P.A. Gale, Eds., John Wiley & Sons, Chichester, Volume 6, pp. 2829-2868.
Noncovalent interactions in crystals.
2011
1 • V. Bertolasi, P. Gilli, and G. Gilli, Cryst. Growth Des. 11: 2724-2735.
Hydrogen Bonding and Electron Donor-Acceptor (EDA) Interactions Controlling the Crystal Packing of Picric Acid and its Adducts with Nitrogen Bases. Their Rationalization in Terms of the pKa Equalization and Electron-Pair Saturation Concepts.
2 • G. Gilli, in Fundamentals of crystallography, C. Giacovazzo Ed., Oxford University Press, Oxford, Chapter 8.
Molecules and molecular crystals
2010
1 • P. Gilli and G. Gilli, J. Mol. Struct. 927: 2-10.
Hydrogen bond models and theories: The dual hydrogen bond model and its consequences
2009
1 • P. Gilli, L. Pretto, V. Bertolasi, and G. Gilli, Acc.Chem. Res. 42: 33-44.
Predicting hydrogen-bond strengths from acid-base molecular properties. The pKa slide rule: Toward the solution of a long-lasting problem.
2 • G. Gilli, P. Gilli, Oxford University Press, Oxford.
The nature of the hydrogen bond: Outline of a comprehensive hydrogen bond theory.
3 • V. Bertolasi, P. Gilli, and G. Gilli, Curr. Org. Chem. 13: 250-268.
Crystal chemistry and prototropic tautomerism in 2-(1-iminoalkyl)-phenols (or naphthols) and 2-diazenyl-phenols (or naphthols).
2007
1 • P. Gilli, L. Pretto, G. Gilli, J. Mol. Struct. 844-845: 328-339.
PA/pKa equalization and the prediction of the hydrogen-bond strength: A synergism of classical thermodynamics and structural crystallography.
2006
1 • P.Gilli, V.Bertolasi, L.Pretto, and G.Gilli, J. Mol. Struct. 790: 40-49.
Outline of a transition-state hydrogen-bond theory.
2 • V. Bertolasi, L. Pretto, V. Ferretti, G. Gilli, and P. Gilli,  Acta Cryst. B62: 850-863.
π-Bond cooperativity and anticooperativity effects in  resonance-assisted hydrogen bonds (RAHBs).
3 • V. Bertolasi, L. Pretto, V. Ferretti, P. Gilli, and G. Gilli, Acta Cryst. B62: 1112-1120.
Interplay between steric and electronic factors in determining the strength of intramolecular N–H∙∙∙O resonance-assisted hydrogen bonds in β-enaminones.
2005
1 • P.Gilli, V.Bertolasi, L.Pretto, L.Antonov, and G.Gilli, J. Am. Chem. Soc. 127: 4943-4953.
Variable-temperature X-ray crystallographic and DFT computational study of the N–H∙∙∙O/ N∙∙∙H–O tautomeric competition in 1-(arylazo)-2-naphthols. An outline of a transition-state hydrogen-bond theory.
2004
1 • P. Gilli, V. Bertolasi, L. Pretto. V. Ferretti, and G. Gilli, J. Am. Chem. Soc. 126: 3845-3855.
Covalent versus electrostatic nature of the strong hydrogen bond: Discrimination among single, double, and asymmetric single-well hydrogen bonds by variable-temperature X-ray crystallographic methods in β-diketone enol RAHB systems.
2002
1 • V. Bertolasi, L. Pretto, P. Gilli, V. Ferretti, and G. Gilli, New J. Chem. 26: 1559-1566.
Hydrogen-bonded supramolecular structures in co-crystals of β- or ξ-diketone enols with 2,6-diaminopyridine or 2,4-diaminopyridine.
2 • P. Gilli, V. Bertolasi, L. Pretto. A. Lycka, and G. Gilli, J. Am. Chem. Soc. 124: 13554-13567.
The nature of solid state N–H∙∙∙O/O–H∙∙∙N tautomeric competition in resonant systems. Intramolecular proton transfer in low-barrier hydrogen bonds formed by the ∙∙∙O=C–C=N–NH∙∙∙ Ξ ∙∙∙HO–C=C–N=N∙∙∙ ketohydrazone-azoenol system. A variable-temperature X-ray crystallographic and DFT computational study.
3 • G. Gilli, P. Gilli, in Strength from weakness: structural consequence of weak interactions in molecules, supermolecules and crystals, A. Domenicano and I. Hargittai Eds., NATO Science Series, pp. 261-280.
Hydrogen bond at the dawn of the XXIst century. New methods, new results, new ideas.
2001
1 • V. Bertolasi, P. Gilli, V. Ferretti, and G. Gilli, New J. Chem. 25: 408-415.
Competition between hydrogen bonding and donor-acceptor interactions in co-crystals of 1,3-dimethylbarbituric acid with aromatic amines.
2 • G. Gilli, V. Bertolasi, P. Gilli, and V. Ferretti,  Acta Cryst. B57: 859-865.
Associations of squaric acid and its anions as multiform building blocks of hydrogen-bonded molecular crystals.
3 • V. Bertolasi, P. Gilli, V. Ferretti, and G. Gilli, Acta Cryst. B57: 591-598.
General rules for the packing of hydrogen-bonded crystals as derived from the analysis of squaric acid anions: aminoaromatic nitrogen base co-crystals.
2000
1 • P. Gilli, V. Bertolasi, V. Ferretti, and G. Gilli,  J. Am. Chem. Soc. 122: 10405-10417.
Evidence for intramolecular N–H∙∙∙O resonance-assisted hydrogen bonding in β-enaminones and related heterodienes. A combined crystal-structural, IR and NMR spectroscopic, and quantum-mechanical investigation.
2 • G. Gilli and P. Gilli, J. Mol. Struct. 552: 1-15.
Towards a unified hydrogen bond theory.
1999
1 • V. Bertolasi, P. Gilli, V. Ferretti, G. Gilli, and C. Fernandez-Castaňo, Acta Cryst. B55, 985-993.
Self-assembly of NH-pyrazoles via intermolecular N–H∙∙∙N hydrogen bond.
2 • V. Bertolasi, P. Gilli, V. Ferretti, G. Gilli, K. Vaughan, and J.V. Jollimore, Acta Cryst. B55: 994-1004.
Interplay of hydrogen bonding and other molecular interactions in determining the crystal packing of a series of anti-β-ketoarylhydrazones.
3 • V. Bertolasi, P. Gilli, V. Ferretti, G. Gilli, and K. Vaughan, New J. Chem. 23: 1261-1267.
Interplay between steric and electronic factors in determining the strength of intramolecular resonance-assisted N–H∙∙∙O hydrogen bond in a series of β-ketoarylhydrazones.
1998
1 • V. Bertolasi, P. Gilli, V. Ferretti, and G. Gilli, Acta Cryst. B54: 50-65.
Intermolecular N–H∙∙∙O hydrogen bonding assisted by resonance. II. Self assembly of hydrogen-bonded secondary enaminones in supramolecular catemers.
1997
1 • V. Bertolasi, P. Gilli, V. Ferretti, and G. Gilli, J. Chem. Soc. Perkin Trans. 2 , 945-952.
Intramolecular O–H∙∙∙O hydrogen bonds assisted by resonance. Correlation between crystallographic data and 1H NMR chemical shifts.
1996
1 • V. Bertolasi, P. Gilli, V. Ferretti, and G. Gilli, Che. Eur. J. 2: 925-934.
Resonance assisted O–H∙∙∙O hydrogen bonding: Its role in the crystalline self-recognition of β-diketone enols and its structural and IR characterization.
2 • V. Ferretti, P. Gilli, V. Bertolasi, and G. Gilli, Cryst. Rev. 5: 3-104.
Structure correlation methods in chemical crystallography.
3 • P. Gilli, V. Ferretti, V. Bertolasi, and G. Gilli, in Advances in molecular structure research, Vol. 2, M. Hargittai & I. Hargittai Eds., JAI Press Inc., Greenwich, CT, USA , pp. 67-102.
A novel approach to hydrogen bonding theory.

4 • P. Gilli, V. Ferretti, G. Gilli, in Fundamental principles of molecular modeling, W. Gans, A. Amann and J.C.A. Boyens, Eds., Plenum Press, New York , pp. 119-141.
Hydrogen bonding models: Their relevance to molecular modeling.
1995
1 • V. Bertolasi, P. Gilli, V. Ferretti, and G. Gilli, Acta Cryst. B51: 1004-1015.
Intermolecular N–H∙∙∙O hydrogen bonds assisted by resonance: Heteroconjugated systems as hydrogen-bond-strengthening functional groups.
1994
1 • P. Gilli, V. Bertolasi, V. Ferretti, and G. Gilli,  J. Am. Chem. Soc. 116: 909-915.
Evidence for resonance-assisted hydrogen bonding. 4. Covalent nature of the strong homonuclear hydrogen bond. Study of the O–H∙∙∙O system by crystal structure correlation methods.
2 • V. Bertolasi, L. Nanni, P. Gilli, F. Ferretti, G. Gilli, Y.M. Issa, and O.E. Sherif. New J. Chem. 18: 251-261.
Intramolecular N–H∙∙∙O=C hydrogen bonding assisted by resonance. Intercorrelation between structural and spectroscopic data for six
β-diketo-arylhydrazones derived from benzoylacetone or acetylacetone.
3 • V. Bertolasi, P. Gilli, V. Ferretti, and G.Gilli, Acta Crys. B50: 617-625.
Intramolecular N–H∙∙∙O hydrogen bonding assisted by resonance. Part 3. Structural studies of 1-ketone-2-arylhydrazone derivatives.
4 • P. Gilli, V. Ferretti, G. Gilli, and P.A. Borea,  J. Phys. Chem. 98: 1515-1518.
Enthalpy-entropy compensation in drug-receptor binding.
1993
1 • G. Gilli, V. Bertolasi, V. Ferretti, and P. Gilli, Acta Cryst. B49: 564-576.
Resonance-assisted hydrogen bonding. III. Formation of intermolecular hydrogen-bonded chains in crystals of β-diketone enols and its relevance to molecular association.
2 • V. Bertolasi, V. Ferretti, P. Gilli, G. Gilli, Y.M. Issa, and O.E. Sherif. J. Chem. Soc. Perkin Trans. 2, 2223-2228.
Intramolecular N–H∙∙∙O hydrogen bonding assisted by resonance. Part 2. Intercorrelation between structural and spectroscopic parameters for five 1,3-diketone arylhydrazones derived from dibenzoylmethane.
1991
1 • V. Bertolasi, P. Gilli, V.Ferretti, and G. Gilli, J. Am. Chem. Soc. 113: 4917-4925.
Evidence for resonance-assisted hydrogen bonding. 2. Intercorrelation between crystal structure and spectroscopic parameters in eight intramolecularly hydrogen bonded 1,3-diaryl-1,3- propanedione enols.
1990
1 • G. Gilli and V. Bertolasi, in The chemistry of enols, Z. Rappoport Ed., J. Wiley & Sons, Chapter 13.
Structural chemistry of enols.
1989
1 • G. Gilli, F. Bellucci, V. Ferretti, and V. Bertolasi, J. Am. Chem. Soc. 111: 1023- 1028.
Evidence for resonance-assisted hydrogen bonding from crystal structure correlations on the enol form of the β-diketone fragment.
1985
1 • V. Ferretti, V. Bertolasi, G. Gilli and P.A. Borea, Acta Cryst. C41: 107-110.
Structure of two 2-arylpyrazolo[4,3-c]quinolin-3-ones: CGS8216, C16H11N3O, and CGS9896, C16H19ClN3O.

The Dual Hydrogen Bond Web Site

  Gastone Gilli 2010 2012