Analysis of hydrogen bond energies and hydrogen bonded networks in water clusters (H2O)20 and (H2O)25 using the charge-transfer and dispersion terms

2014 ◽  
Vol 16 (23) ◽  
pp. 11310-11317 ◽  
Author(s):  
Suehiro Iwata
Keyword(s):  
Hydrogen Bond ◽  
Charge Transfer ◽  
Water Clusters ◽  
Water Molecules ◽  
Bond Energies ◽  
Dispersion Terms ◽  
Relationship Of ◽  
The Relationship ◽  
Hydrogen Bond Energies ◽  
Hydrogen Bonded

The relationship of the charge-transfer and dispersion terms with the O–O length for every pair of hydrogen bonded water molecules in the isomers of (H2O)17–(H2O)21.

Ab initio studies of the vibrational spectra of some hydrogen-bonded complexes of fluoroacetylene

2010 ◽  
Vol 88 (8) ◽  
pp. 716-724 ◽  
Author(s):  
Ponnadurai Ramasami ◽  
Thomas A. Ford
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Molecular Structures ◽  
Stationary Points ◽  
Bond Energies ◽  
Length Changes ◽  
Hydrogen Bond Energies ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Ab initio molecular orbital theory has been used to compute the properties of a number of hydrogen-bonded complexes between fluoroacetylene as proton donor and ammonia, water, hydrogen fluoride, phosphine, hydrogen sulfide, and hydrogen chloride as proton acceptors. The properties considered were the vibrational spectra, the molecular structures, the hydrogen-bond energies, and the electron densities, and one of the aims of the study was to ascertain whether there was any evidence of blue-shifting hydrogen-bond character in the complexes formed. The adducts with NH3, H2O, PH3, and H2S were of the conventional CH···X kind (X = N, O, P, S), with hydrogen-bond energies decreasing in the order NH3 > H2O > PH3 ≈ H2S. Those formed with HF and HCl showed the presence of three alternative structures; in addition to the CH···F(Cl) complexes, adducts of the F(Cl)H···F and F(Cl)H···π type were also found to be stationary points on the potential energy surfaces, with stabilities in the order F(Cl)H···π > CH···F(Cl) > F(Cl)H···F. The hydrogen-bond energies of the CH···X series correlated with the gas-phase basicities of the proton acceptors; moreover, the CH bond-length changes, the wavenumber shifts, the complex–monomer infrared intensity ratios of the CH stretching modes, and the amounts of charge transferred on complex formation were all found to track with the hydrogen-bond energies. All those properties considered here are consistent with the formation of red-shifting hydrogen bonds, to the exclusion of the blue-shifting alternatives.

Structure of uranium(VI) oxide dihydrate, UO3·2H2O; synthetic meta-schoepite (UO2)4O(OH)6·5H2O

2000 ◽  
Vol 56 (4) ◽  
pp. 577-583 ◽  
Author(s):  
Mark. T. Weller ◽  
Mark E. Light ◽  
Thomas Gelbrich
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Uranium Oxide ◽  
Water Molecules ◽  
Hydroxyl Groups ◽  
Lattice Constants ◽  
Layer Region ◽  
Relationship Of ◽  
The Relationship ◽  
Hydrogen Bonded

The structure of uranium oxide dihydrate, also known as meta-schoepite (UO2)4O(OH)6·5H2O, has been determined from a synthetic single crystal. The structure, at 150 K, space group Pbcn, lattice constants a = 14.6861 (4), b = 13.9799 (3) and c = 16.7063 (5) Å, consists of layers of stoichiometry (UO2)4O(OH)6, formed from edge-sharing UO7 pentagonal bipyramids, interleaved with hydrogen-bonded water molecules. Three of the layer hydroxyl groups are linked through hydrogen bonding to single water molecules and the three remaining OH units form interactions with water molecules that each act as acceptors in two hydrogen bonds. One of the water molecules in the inter-layer region is disordered over two symmetry-related sites and forms hydrogen-bonded interactions only within the layer and with the uranyl O atoms. The relationship of the structure of meta-schoepite to that of schoepite is discussed in detail.

Interaction of Gold Atom with Clusters of Water: Few Computational Mise-En-Scènes with Hydrogen Bonding Motif

2008 ◽  
Vol 73 (11) ◽  
pp. 1457-1474 ◽  
Author(s):  
Eugene S. Kryachko
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Computational Model ◽  
Photoelectron Spectroscopy ◽  
Water Clusters ◽  
Gold Atom ◽  
Proton Acceptor ◽  
Anion Photoelectron Spectroscopy ◽  
Relationship Of ◽  
First Time

The present work outlines the fair relationship of the computational model with the experiments on anion photoelectron spectroscopy for the gold-water complexes [Au(H2O)1≤n≤2]- that is established between the auride anion Au- and water monomer and dimer thanks to the nonconventional hydrogen bond where Au- casts as the nonconventional proton acceptor. This work also extends the computational model to the larger complexes [Au(H2O)3≤n≤5]- where gold considerably thwarts the shape of water clusters and even particularly breaks their conventional hydrogen bonding patterns. The fascinating phenomenon of the lavish proton acceptor character of Au- to form at least six hydrogen bonds with molecules of water is computationally unveiled in the present work for the first time.

A two-dimensional hydrogen-bonded water layer in the structure of a cobalt(III) cubane complex

2014 ◽  
Vol 70 (2) ◽  
pp. 198-201 ◽  
Author(s):  
Ji Qi ◽  
Xiang-Sheng Zhai ◽  
Hong-Lin Zhu ◽  
Jian-Li Lin
Keyword(s):  
Water Clusters ◽  
Three Dimensional ◽  
Water Layer ◽  
Water Molecules ◽  
Supramolecular Network ◽  
Two Dimensional ◽  
Solvent Water ◽  
Water Layers ◽  
Hydrogen Bonded

A tetranuclear CoIIIoxide complex with cubane topology, tetrakis(2,2′-bipyridine-κ2N,N′)di-μ2-carbonato-κ4O:O′-tetra-μ3-oxido-tetracobalt(III) pentadecahydrate, [Co4(CO3)2O4(C10H8N2)4]·15H2O, with an unbounded hydrogen-bonded water layer, has been synthesized by reaction of CoCO3and 2,2′-bipyridine. The solvent water molecules form a hydrogen-bonded net with tetrameric and pentameric water clusters as subunits. The Co4O4cubane-like cores are sandwiched between the water layers, which are further stacked into a three-dimensional metallo-supramolecular network.

Sign in / Sign up

Export Citation Format

Share Document