An explanation of the unusual strength of the hydrogen bond in small water clusters

2020 ◽  
Vol 120 (19) ◽  
Author(s):  
Shuman Li ◽  
Alireza Azizi ◽  
Steven R. Kirk ◽  
Samantha Jenkins
Keyword(s):  
Hydrogen Bond ◽  
Water Clusters ◽  
Small Water

scholarly journals Defining the Bounds of Chemical Coupling Between Covalent and Hydrogen-bonds in Small Water Clusters

2021 ◽  
Author(s):  
Zi Li ◽  
Yong Yang ◽  
Xing Nie ◽  
Tianlv Xu ◽  
Steven Kirk ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Water Clusters ◽  
Covalent Bond ◽  
Covalent Bonds ◽  
Bond Path ◽  
Small Water ◽  
Chemical Coupling ◽  
Chemical Character ◽  
Sigma Bond

We seek to determine the two-way transfer of chemical character due to the coupling occurring between hydrogen-bonds and covalent-bonds known to account for the unusual strength of hydrogen-bonds in water. We have provided a vector-based quantification of the chemical character of uncoupled hydrogen-bonds and covalent-bonds and then determined the effects of two-way coupling consistent with the total local energy density H(rb) < 0 for hydrogen-bonds. We have calculated the precessions Kʹ of the eigenvectors around the bond-path for the Ehrenfest Force F(r) and compared with the corresponding QTAIM Kʹ. In doing so we explain why the Ehrenfest Force F(r) provides insights into the coupling between the hydrogen and covalent bonds whilst QTAIM cannot. Conditions for favorable transfer of electron momentum from the hydrogen atom of a sigma bond to the hydrogen-bond are found, with excellent agreement with the hydrogen-bond BCP and covalent-bond BCP separations providing the theoretical bounds for coupling.

scholarly journals An Explanation of the Unusual Strength of the Hydrogen-Bond in Small Water Clusters

Authorea ◽  
2020 ◽  
Author(s):  
Shuman Li ◽  
Alireza Azizi ◽  
Steven Kirk ◽  
Samantha Jenkins
Keyword(s):  
Hydrogen Bond ◽  
Water Clusters ◽  
Small Water

scholarly journals Computational Study of Hydrogen Bond Interactions in Water Cluster-Organic Molecule Complexes

2021 ◽  
Author(s):  
Eduardo Romero-Montalvo ◽  
Gino A. DiLabio
Keyword(s):  
Hydrogen Bond ◽  
Organic Molecule ◽  
Organic Molecules ◽  
Water Clusters ◽  
Computational Study ◽  
Noncovalent Interactions ◽  
Structural Features ◽  
Binding Energies ◽  
Small Water ◽  
Hydrogen Bond Interactions

We present a computational study analyzing the noncovalent interactions occurring in complexes formed between small water clusters and selected organic molecules. We used DLPNO-CCSD(T)/CBS to calculate the binding energies (BEs) of these complexes. We subsequently analyzed the BEs in terms of the structural features of the found noncovalent interactions.

scholarly journals Computational Study of Hydrogen Bond Interactions in Water Cluster-Organic Molecule Complexes

2021 ◽  
Author(s):  
Eduardo Romero-Montalvo ◽  
Gino A. DiLabio
Keyword(s):  
Hydrogen Bond ◽  
Organic Molecule ◽  
Organic Molecules ◽  
Water Clusters ◽  
Computational Study ◽  
Noncovalent Interactions ◽  
Structural Features ◽  
Binding Energies ◽  
Small Water ◽  
Hydrogen Bond Interactions

We present a computational study analyzing the noncovalent interactions occurring in complexes formed between small water clusters and selected organic molecules. We used DLPNO-CCSD(T)/CBS to calculate the binding energies (BEs) of these complexes. We subsequently analyzed the BEs in terms of the structural features of the found noncovalent interactions.

scholarly journals Direct Observation of Hydrogen-Bond Exchange in Small Water Clusters

Hyomen Kagaku ◽  
2009 ◽  
Vol 30 (8) ◽  
pp. 448-453
Author(s):  
Takashi KUMAGAI ◽  
Masahisa KAIZU ◽  
Hiroshi OKUYAMA ◽  
Shinichiro HATTA ◽  
Tetsuya ARUGA ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Direct Observation ◽  
Water Clusters ◽  
Small Water

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.

Molecular Dynamics Study of the Collision-Induced Reaction of H with CO on Small Water Clusters

2017 ◽  
Vol 121 (49) ◽  
pp. 9485-9494 ◽  
Author(s):  
Kseniia A. Korchagina ◽  
Fernand Spiegelman ◽  
Jérôme Cuny
Keyword(s):  
Molecular Dynamics ◽  
Water Clusters ◽  
Small Water ◽  
Induced Reaction
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