Hydrogen bonded systems

Hydrogen-bonded Systems.—The hydrogen bond may be looked upon as the weakest chemical bond, or as the strongest intermolecular interaction, but however it be classified, it continues to attract the theoretician the number of SCF calculations continues to increase rapidly. 

A new and very extensive calculation has been made for the water dimer by Clementi 

Water polymers have also been considered by Lentz and Scheraga.109 They were particularly interested to see if there were any additional non-additive effects in cyclic polymers in comparison with linear ones. Considering systems up to the tetramer, they found no evidence for such effects. They also used their results to calculate the lattice energy of Ice I. 

SCF calculations have also been made on the dimers of HFU0 and formaldehyde.111 In the latter case two potential minima were found of comparable energy, one hydrogen-bonded and the other held together by the electrostatic interactions of the two carbonyl dipoles. The barrier between the two is, however, very low, and the two forms could almost certainly not be isolated. The situation in HCN is similar.112 

Other systems that have been studied in a similar way include HF- -HCN,113 in which the equilibrium structure is with the HF hydrogen-bonded to the HCN 

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F, St-Amant A, I Papai and D R Salahub 1992. Gaussian Density Functional Calculations on Hydrogen-Bonded Systems, journal of the American Chemical Society 114 4391-4400. ter J C1974. Quantum Theory of Molecules and Solids Volume 4 The Self-Consistent Field for Molecules and Solids. New York, McGraw-Hill. 

Sandorfy, C. Vibrational Spectra of Hydrogen Bonded Systems in the Gas Phase. 120,41-84 (1984). Schlogl, K. Planar Chiral Molecural Structures, 125, 27-62 (1984). 

The water dimer is probably the most intensively studied intermolecular hydrogen bonded system of all. Hence, ample theoretical and experimental data is available for this system,... 

Table 12-8. Deviation of counterpoise-corrected interaction energies [kcal/mol] for several hydrogen bonded systems from best available computed data (TZ2P basis set quality, all data from Tuma, Boese, and Handy, 1999). 

Barone, V., Orlandini, L., Adamo, C., 1994b, Proton Transfer in Model Hydrogen-Bonded Systems by a Density Functional Approach , Chem. Phys. Lett., 231, 295. 

Barone, V., Adamo, C., 1997b, Toward a General Protocol for the Study of Static and Dynamic Properties of Hydrogen-Bonded Systems , Int. J. Quant. Chem., 61, 429. 

Civalleri, B., Garrone, E., Ugliengo, P., 1997, Density Functional Study of Hydrogen-Bonded Systems Energetic and Vibrational Features of Some Gas-Phase Adducts of Hydrogen Fluoride , J. Mol. Struct. (Theochem), 419, 227. 

Gonzales, L., Mo, O., Yanez, M., 1996, High Level Ab Initio Versus DFT Calculations on (H202)2 and H202-H20 Complexes as Prototypes of Multiple Hydrogen Bonded Systems , J. Comput. Chem., 18, 1124. 

Guo, H., Sirois, S., Proynov, E. I., Salahub, D. R., 1997, Density Functional Theory and its Applications to Hydrogen-bonded Systems in Theoretical Treatments of Hydrogen Bonding, Hadzi, D. (ed.), Wiley, New York. 

Stile, P., Nagy, A., 1996, Density Functional Study of Strong Hydrogen-Bonded Systems The Hydrogen Diformiate Complex , J. Chem. Phys., 104, 8524. 

Zhang, Q., Bell, R., Truong, T. N., 1994, Ab Initio and Density Funcional Theory Studies of Proton Transfer Reactions in Multiple Hydrogen Bond Systems , J. Phys. Chem., 99, 592. 

Gresh N, Claverie P, Pullman A (1982) Computations of intermolecular interactions Expansion of a charge-transfer energy contribution in the framework of an additive procedure. Applications to hydrogen-bonded systems. Int J Quant Chem 22 199... 

ESIPT via Five-Membered-Ring Hydrogen-Bonding System... 

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