Geometrical H/D Isotope Effect on Hydrogen Bonds in Charged Water Clusters

2005 ◽  
Vol 127 (34) ◽  
pp. 11908-11909 ◽  
Author(s):  
Masanori Tachikawa ◽  
Motoyuki Shiga
Keyword(s):  
Hydrogen Bonds ◽  
Isotope Effect ◽  
Water Clusters ◽  
Charged Water

scholarly journals Dynamic porous property in a new heterometallic supramolecular compound

2014 ◽  
Vol 70 (a1) ◽  
pp. C1474-C1474
Author(s):  
Patrice Kenfack ◽  
Emmanuel Wenger ◽  
Slimane Dahaoui ◽  
John Lambi ◽  
Pierrick Durand ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Self Assembly ◽  
Water Clusters ◽  
Chair Conformation ◽  
Unit Cell ◽  
Supramolecular Compounds ◽  
Multifunctional Compounds ◽  
Potential Applications ◽  
One Step ◽  
Mean Vector

Supramolecular compounds have attracted considerable interest to chemists, physicists and materials scientists due to their fascinating structures and potential applications as porosity [1-3] but one of the most appealing aims today, is to build multifunctional compounds. We are interested to rationalize the synthesis of porous heterometallic compounds by self- assembly via hydrogen bonds. In this communication, we present a stacked 2D Catena-{Co(amp)3Cr(ox)3.6H2O} (amp = 2-picolylamine, ox=oxalate). It is built by layers in which both (Co(amp)3+ (D) and Cr(ox)3- ( A)) ionic units are linked in a repeating DADADA...pattern along both the a and c axis with four and two hydrogen bonds respectively. These layers host very well resolved dodecameric discrete ring water clusters (R12) built by six independent molecules located around the centrosymmetric Wyckoff position's of the P21/n space group in which the compound crystallizes. The clusters are ranged along the [001] direction, occupy 807.6 Å3 (23.9%) of the unit cell and have a chair conformation via 10 hydrogen bonds. The dehydration process of the compound occurs in one step around 77oC and the dehydrated compound remains crystalline although all framework atoms move by 2.25 Å along a mean vector (dm= 2.21 i + 0.17 j + 0.37 k) during the process. The unit cell is then reduced by 12.34 % along a, 12.22% along b and 2. 03% along c reducing V by 22.03%. By exposure to air, the regeneration of the compound needs 90 min, following the first kinetic Avrami's model.

scholarly journals Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor hydrogen bonds in polyhedral water clusters (H2O)n, n = 8, 20 and 24

2016 ◽  
Vol 18 (29) ◽  
pp. 19746-19756 ◽  
Author(s):  
Suehiro Iwata ◽  
Dai Akase ◽  
Misako Aida ◽  
Sotiris S. Xantheas
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Nearest Neighbor ◽  
Water Clusters ◽  
Hydrogen Donor ◽  
Donor And Acceptor ◽  
Bond Strengths

Comparison of the sum of the characteristic factors for some of the typical hydrogen donor and acceptor pairs with the CT term/kJ mol−1 (the upper value) and the O⋯O distance/in cubic (H2O)8.

scholarly journals Spectral, Thermal, Crystal Structure, Hirshfeld Surface Analyses and Biological Activities of New Hydrazinium Dipicolinato Copper(II) Tetrahydrate

2019 ◽  
Vol 31 (8) ◽  
pp. 1755-1761
Author(s):  
K. Naresh ◽  
B.N. Sivasankar
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Water Clusters ◽  
Hirshfeld Surface ◽  
Water Molecules ◽  
X Ray ◽  
Biological Studies ◽  
Calf Thymus ◽  
Hydrazinium Cation

A new copper complex of pyridine-2,6-dicarboxylate containing hydrazinium cation, formulated as (N2H5)2[Cu(PDC)2]·4H2O (PDC = pyridine-2,6-dicarboxylate) has been synthesized from copper(II) nitrate, hydrazine hydrate and pyridine-2,6-dicarboxylic acid as a single crystal and characterized by elemental analysis and spectroscopic (IR and UV-visible), thermal (TG/DTG), single crystal X-ray diffraction and biological studies. A six-coordinate complex with a distorted octahedral geometry around Cu(II) ion is proposed and confirmed by X-ray single crystal method. The structure reveals that two pyridine-2,6-dicarboxylate species acting as tridentate ligands and hydrazinium cation present as a counter ion along with non-coordinated four water molecules. The structural units of copper(II) is mutually held by the hydrogen bonds and π···π and C–O···π interactions. The copper(II) complex is connected to one another via O–H···O hydrogen bonds, forming water clusters, which plays an important role in the stabilization of the crystal structure. In the water clusters, the water molecules are trapped by the cooperative association of coordination interactions as well as hydrogen bonds. Both cation and anion interactions and crystal from various types of intermolecular contacts and their importance were explored using Hirshfeld surface analysis. This indicates that O···H/H···O interactions are the superior interactions conforming excessive H-bond in the molecular structure. The interaction of copper(II) complex with calf thymus DNA (CT-DNA) was investigated by electronic absorption spectroscopic technique. The electronic evidence strongly shows that the compound interacts with calf thymus through intercalation with a binding constant of Kb = 5.7 × 104 M–1.

Infrared spectroscopy of negatively charged water clusters: Evidence for a linear network

1999 ◽  
Vol 110 (13) ◽  
pp. 6268-6277 ◽  
Author(s):  
Patrick Ayotte ◽  
Gary H. Weddle ◽  
Christopher G. Bailey ◽  
Mark A. Johnson ◽  
Fernando Vila ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Water Clusters ◽  
Linear Network ◽  
Charged Water

Molecular Dynamics of Hydrogen Bonds in Protein−D2O:  The Solvent Isotope Effect

2008 ◽  
Vol 112 (5) ◽  
pp. 797-802 ◽  
Author(s):  
Sheh-Yi Sheu ◽  
E. W. Schlag ◽  
H. L. Selzle ◽  
Dah-Yen Yang
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Isotope Effect ◽  
Solvent Isotope Effect ◽  
Solvent Isotope

catena-Poly[[di-μ2-aqua-hexaaquabis(μ3-4-oxidopyridine-2,6-dicarboxylato)trimanganese(II)] trihydrate]: a new one-dimensional coordination polymer based on a trinuclear MnIIcomplex of chelidamic acid

2013 ◽  
Vol 69 (10) ◽  
pp. 1140-1143 ◽  
Author(s):  
Masoud Mirzaei ◽  
Hossein Eshtiagh-Hosseini ◽  
Zahra Karrabi ◽  
Behrouz Notash
Keyword(s):  
Coordination Polymer ◽  
Hydrogen Bonds ◽  
Water Clusters ◽  
Repeat Unit ◽  
Three Dimensional ◽  
Pentagonal Bipyramid ◽  
Bridging Ligands ◽  
One Dimensional ◽  
Chelidamic Acid ◽  
Dimensional Network

4-Hydroxypyridine-2,6-dicarboxylic acid (chelidamic acid, hypydc[H]H2) reacts with MnCl2·2H2O in the presence of piperazine in water to afford the title complex, {[Mn3(C7H2NO5)2(H2O)8]·3H2O}nor {[Mn3(hypydc)2(H2O)8]·3H2O}n. This compound is a one-dimensional coordination polymer, with the twofold symmetric repeat unit containing three metal centres. Two different coordination geometries are observed for the two independent MnIImetal centres,viz.a distorted pentagonal bipyramid and a distorted octahedron. The 4-oxidopyridine-2,6-dicarboxylate anions and two of the water molecules act as bridging ligands. The zigzag-like geometry of the coordination polymer is stabilized by hydrogen bonds. O—H...O and C—H...O hydrogen bonds and water clusters consolidate the three-dimensional network structure.

Small Charged Water Clusters:  Cations

1999 ◽  
Vol 103 (17) ◽  
pp. 3285-3288 ◽  
Author(s):  
Yulia V. Novakovskaya ◽  
Nikolai F. Stepanov
Keyword(s):  
Water Clusters ◽  
Charged Water
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