scholarly journals Energetics competition in centrally four-coordinated water clusters and Raman spectroscopic signature for hydrogen bonding

RSC Advances ◽  
2017 ◽  
Vol 7 (19) ◽  
pp. 11680-11683 ◽  
Author(s):  
Bo Wang ◽  
Wanrun Jiang ◽  
Yang Gao ◽  
Zhiyuan Zhang ◽  
Changqing Sun ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Water Clusters ◽  
Water Molecules ◽  
Raman Spectroscopic ◽  
Central Molecule ◽  
Coordinated Water

Viaseparating the H-bonded neighbour molecules of centrally four-coordinated water molecules from other molecules in outer cages, the calculations discover these two regions interact competitively with the central molecule.

scholarly journals Raman spectroscopic study of the hydration of short-chain poly(oxyethylene)s C 1EnC 1 (n=1−4)

2004 ◽  
Vol 2 (4) ◽  
pp. 617-626 ◽  
Author(s):  
Mircho Georgiev ◽  
Tatiana Popova ◽  
Zhorro Nickolov ◽  
Nikolay Goutev ◽  
Georgi Georgiev ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Bonding ◽  
Raman Band ◽  
Short Chain ◽  
Water Molecules ◽  
Degree Of Hydration ◽  
Raman Spectroscopic ◽  
Raman Spectroscopic Study ◽  
Ether Oxygen ◽  
Oxygen Atoms

AbstractThe hypothesis that the degree of hydration of poly(oxyethylene) (POE) in aqueous solution depends on the mole ratio of water molecules to ether oxygen atoms in the molecule has been verified by studying the isotropic Raman spectra in the O−H stretching region for four short-chain POEs (C 1EnC 1 withn=1−4). Excellent coincidence of the O−H stretching Raman band for all four POEs studied in the range of mole ratio H2O/Oether from 25 to 0.6 was observed, thus confirming the assumption stated above. A conclusion that all ether oxygen atoms in the POE molecule participate in hydrogen bonding with water molecules has been made.

scholarly journals Diaquabis{4-[(pyridin-2-yl)methylideneamino]benzenesulfonato-κ2 N,N′}nickel(II) tetrahydrate

2012 ◽  
Vol 68 (6) ◽  
pp. m809-m810 ◽  
Author(s):  
Chao-Zhu Li ◽  
Xue-Ren Huang
Keyword(s):  
Hydrogen Bonding ◽  
Three Dimensional ◽  
Title Complex ◽  
Water Molecules ◽  
Framework Structure ◽  
Distorted Octahedral Environment ◽  
Hydrogen Bonding Interactions ◽  
Octahedral Environment ◽  
Distorted Octahedral ◽  
Coordinated Water

In the title complex, [Ni(C12H9N2O3S)2(H2O)2]·4H2O, the NiII ion is coordinated by four N atoms from two bidentate chelating 4-[(pyridin-2-yl)methylideneamino]benzenesulfonate ligands and two O atoms from cis-related water molecules in a slightly distorted octahedral environment [Ni—N = 2.071 (3)–2.121 (3) Å and Ni—O = 2.071 (2) and 2.073 (3) Å]. In the crystal, the coordinated water molecules and the four water molecules of solvation are involved in intermolecular O—H...O hydrogen-bonding interactions with water and sulfonate O-atom acceptors, giving a three-dimensional framework structure.

scholarly journals Tetraaqua[3-oxo-1,3-bis(pyridinium-2-yl)propan-1-olato]nickel(II) tribromide dihydrate

2020 ◽  
Vol 76 (2) ◽  
pp. 270-272
Author(s):  
Barry L. Westcott ◽  
Guy Crundwell ◽  
Nilda L. Alicea-Velázquez
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Enol Form ◽  
Water Molecules ◽  
Hydration Water ◽  
Hydrogen Bonding Interactions ◽  
Coordinated Water ◽  
Additional Hydrogen

The crystal structure of the title compound, [Ni(C13H11N2O2)(H2O)4]Br3·2H2O, contains an octahedral NiII atom coordinated to the enol form of 1,3-dipyridylpropane-1,3-dione (dppo) and four water molecules. Both pyridyl rings on the ligand are protonated, forming pyridinium rings and creating an overall ligand charge of +1. The protonated nitrogen-containing rings are involved in hydrogen-bonding interactions with neighoring bromide anions. There are many additional hydrogen-bonding interactions involving coordinated water molecules on the NiII atom, bromide anions and hydration water molecules.

scholarly journals Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Jinfeng Liu ◽  
Jinrong Yang ◽  
Xiao Cheng Zeng ◽  
Sotiris S. Xantheas ◽  
Kiyoshi Yagi ◽  
...  
Keyword(s):  
Water Clusters ◽  
Model Systems ◽  
Cluster Method ◽  
Spectral Signature ◽  
Water Molecules ◽  
Vibrational Resonance ◽  
Spectral Signatures ◽  
Phase Water ◽  
Coordinated Water ◽  
Degenerate Perturbation Theory

AbstractThe spectroscopic features of protonated water species in dilute acid solutions have been long sought after for understanding the microscopic behavior of the proton in water with gas-phase water clusters H+(H2O)n extensively studied as bottom-up model systems. We present a new protocol for the calculation of the infrared (IR) spectra of complex systems, which combines the fragment-based Coupled Cluster method and anharmonic vibrational quasi-degenerate perturbation theory, and demonstrate its accuracy towards the complete and accurate assignment of the IR spectrum of the H+(H2O)21 cluster. The site-specific IR spectral signatures reveal two distinct structures for the internal and surface four-coordinated water molecules, which are ice-like and liquid-like, respectively. The effect of inter-molecular interaction between water molecules is addressed, and the vibrational resonance is found between the O-H stretching fundamental and the bending overtone of the nearest neighboring water molecule. The revelation of the spectral signature of the excess proton offers deeper insight into the nature of charge accommodation in the extended hydrogen-bonding network underpinning this aqueous cluster.

scholarly journals 2D and 3D Supramolecular Structures of trans- and cis-Octahedral Coordination Compounds of Ethyl-5-methyl-4-imidazolecarboxylate with Transition Metal Ions

2017 ◽  
Vol 56 (1) ◽  
Author(s):  
Víctor Adán Barrera-Guzmán ◽  
Raúl Ramírez-Trejo ◽  
Edgar Omar Rodríguez-Hernández ◽  
Noráh Barba- Behrens
Keyword(s):  
Hydrogen Bonding ◽  
Coordination Compounds ◽  
Transition Metal Ions ◽  
Water Molecules ◽  
Supramolecular Arrangements ◽  
Important Intermediate ◽  
Coordinated Water ◽  
2D And 3D ◽  
Nitrate Anions ◽  
Pleated Sheet

Ethyl-5-methyl-4-imidazolecarboxylate (emizco) is an important intermediate in the synthesis of pharmacological active compounds. In this work, there were synthetized and characterized the following coordination compounds with emizco: <em>trans</em>-[Co(emizco)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>](NO<sub>3</sub>)<sub>2</sub> <strong>1</strong>, <em>trans</em>-[Ni(emizco)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>](NO<sub>3</sub>)<sub>2</sub> <strong>2</strong>, <em>trans</em>-[Cd(emizco)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>](NO<sub>3</sub>)<sub>2</sub> (<strong>3</strong>) and <em>cis</em>-[Cd(emizco)<sub>2</sub>Br<sub>2</sub>] (<strong>4</strong>). 2D or 3D supramolecular arrangements were stabilized. All nitrate <em>trans</em> octahedral compounds stabilized a 3D supramolecular arrangement <em>via</em> hydrogen bonding, throughout the nitrate anions, the ligand and the coordinated water molecules; the <em>cis</em>-octahedral halide complex formed a 2D pleated sheet arrangement, by intermolecular π stacking and halide-hydrogen bonding.

The structure of {[Co(pht)(bpy)(H2O)]·3H2O} n (pht is phthalate and bpy is 4,4′-bipyridine) and the role of solvent water clusters in structure stability

2014 ◽  
Vol 70 (5) ◽  
pp. 440-444 ◽  
Author(s):  
Miguel Angel Harvey ◽  
Sebastián Suarez ◽  
Fabio Doctorovich ◽  
Fabio D. Cukiernik ◽  
Ricardo Baggio
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Coordination Polymers ◽  
Water Clusters ◽  
Structure Stability ◽  
Water Molecules ◽  
Solvent Water ◽  
Coordinated Water ◽  
Role Of Solvent

The CoII cation in poly[[aqua(μ-benzene-1,2-dicarboxylato-κ3 O 1,O 2:O 1)(μ-4,4′-bipyridine-κ2 N:N′)cobalt(II)] trihydrate], {[Co(C8H4O4)(C10H8N2)(H2O)]·3H2O} n , is octahedrally coordinated by two N atoms of two 4,4′-bipyridine ligands, three O atoms from phthalate anions and a fourth O atom from a coordinated water molecule. The packing consists of planes of coordination polymers linked by hydrogen bonds mediated by three solvent water molecules; the linkage is achieved by the water molecules forming intricate oligomeric clusters which also involve the O atoms of the phthalate ligands.

Poly[diaqua[μ4-4-(isonicotinamido)phthalato]nickel(II)] displaying ansratopology

2013 ◽  
Vol 69 (10) ◽  
pp. 1124-1127
Author(s):  
Man-Sheng Chen ◽  
Jin-Sheng Xu ◽  
Yi-Fang Deng ◽  
Chun-Hua Zhang
Keyword(s):  
Hydrogen Bonding ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Water Molecules ◽  
Coordination Geometry ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral Coordination Geometry ◽  
Distorted Octahedral ◽  
Coordinated Water

In the title compound, [Ni(C14H8N2O5)(H2O)2]n, the NiIIcation is six-coordinate with a slightly distorted octahedral coordination geometry and the 4-(isonicotinamido)phthalate ligand links the NiIIcentres into a three-dimensional structure withsratopology. The structure is also stabilized by N—H...O hydrogen bonding between the uncoordinated amide groups of the ligand and extensive O—H...O hydrogen bonding between the two coordinated water molecules. The magnetic and thermal stability properties of the title compound are also discussed.

scholarly journals Poly[diaqua(μ4-3-fluorophthalato-κ4 O:O:O′:O′′)cadmium(II)]

2007 ◽  
Vol 63 (3) ◽  
pp. m695-m697 ◽  
Author(s):  
Diana Rishmawi ◽  
Katie Lewis ◽  
Mark D. Smith ◽  
LeRoy Peterson Jr ◽  
Hans-Conrad zur Loye
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Water Molecules ◽  
Π Interactions ◽  
Coordinated Water

The crystal structure of the title compound, [Cd(C8H3FO4)(H2O)2] n , consists of polymeric sheets formed by the bridging of octahedrally coordinated CdII by carboxylate O atoms of the 3-fluorophthalate (3-fpt2−) ligand. The layers exhibit hydrogen bonding between each of two coordinated water molecules and two O atoms of the ligand. Adjacent sheets are connected through π–π interactions.

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