Hydrogen Bonding in Protonated Water Clusters:  An Atoms-in-Molecules Perspective

2007 ◽  
Vol 111 (51) ◽  
pp. 13287-13290 ◽  
Author(s):  
R. Parthasarathi ◽  
V. Subramanian ◽  
N. Sathyamurthy
Keyword(s):  
Hydrogen Bonding ◽  
Water Clusters ◽  
Atoms In Molecules

scholarly journals Understanding the structure and hydrogen bonding network of (H2O)32 and (H2O)33: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

RSC Advances ◽  
2017 ◽  
Vol 7 (30) ◽  
pp. 18401-18417 ◽  
Author(s):  
Avijit Rakshit ◽  
Takamasa Yamaguchi ◽  
Toshio Asada ◽  
Pradipta Bandyopadhyay
Keyword(s):  
Monte Carlo ◽  
Hydrogen Bonding ◽  
Quantum Theory ◽  
Liquid Water ◽  
Water Clusters ◽  
Atoms In Molecules ◽  
Qtaim Analysis ◽  
Hydrogen Bonding Networks ◽  
Hydrogen Bonding Network ◽  
Large Water

Large water clusters are of particular interest because of their connection to liquid water and the intricate hydrogen bonding networks they possess.

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.

Hydrogen bonding at the diatomics-in-molecules level: Water clusters

2000 ◽  
Vol 113 (7) ◽  
pp. 2638-2647 ◽  
Author(s):  
Bella L. Grigorenko ◽  
Alexander V. Nemukhin ◽  
Igor A. Topol ◽  
Stanley K. Burt
Keyword(s):  
Hydrogen Bonding ◽  
Water Clusters

scholarly journals Calculation of Higher Protonation States and of a New Resting State for Vanadium Chloroperoxidase Using QM/MM, with an Atom-in-Molecules Analysis

2020 ◽  
Author(s):  
Gregory Anderson ◽  
Raghu Nath Behera ◽  
Ravi V. Gomatam
Keyword(s):  
Hydrogen Bonding ◽  
Electronic Structure ◽  
Resting State ◽  
Natural Bond Orbital ◽  
Atoms In Molecules ◽  
Aim Analysis ◽  
Neutral Ph

<p></p><p><b>ABSTRACT</b>. <a></a><a></a><a>Earlier QM/MM studies of the resting state of vanadium chloroperoxidase (VCPO) focused on the diprotonated states of the vanadate cofactor. Herein, we report a new extensive QM/MM study that includes the tri- and quadprotonated states of VCPO at neutral pH. We identify certain di- and triprotonated states as being candidates for the resting state based on a comparison of relative energies. The quadprotonated states as well as some of the triprotonated states are ruled out as the resting state. An Atoms-in-Molecules (AIM) analysis of the complex hydrogen bonding around the vanadate cofactor helps to explain the relative energies of the protonation states considered herein, and it also indicates new hydrogen bonding which has not been recognized previously. A Natural Bond Orbital (NBO) study is presented to give a better understanding of the electronic structure of the vanadate co-factor.</a></p><br><p></p>

Hydrogen Bonding in Phenol, Water, and Phenol−Water Clusters

2005 ◽  
Vol 109 (5) ◽  
pp. 843-850 ◽  
Author(s):  
R. Parthasarathi ◽  
V. Subramanian ◽  
N. Sathyamurthy
Keyword(s):  
Hydrogen Bonding ◽  
Water Clusters ◽  
Phenol Water

Water Clusters in Crystal: Beyond the “Hydrogen-Bonding Graphs”

ChemPhysChem ◽  
2006 ◽  
Vol 7 (12) ◽  
pp. 2453-2455 ◽  
Author(s):  
Konstantin A. Lyssenko ◽  
Yulia V. Nelyubina ◽  
R. G. Kostyanovsky ◽  
Mikhail Yu. Antipin
Keyword(s):  
Hydrogen Bonding ◽  
Water Clusters

Hydrogen bonding in acetylacetaldehyde: Theoretical insights from the theory of atoms in molecules

2009 ◽  
Vol 109 (7) ◽  
pp. 1505-1514 ◽  
Author(s):  
A. Nowroozi ◽  
A. F. Jalbout ◽  
H. Roohi ◽  
E. Khalilinia ◽  
M. Sadeghi ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Atoms In Molecules

Water-Soluble Squaramide Dihydrates: N-Methylation Modulates the Occurrence of One- and Two-Dimensional Water Clusters through Hydrogen Bonding and Dipolar Interactions

2018 ◽  
Vol 18 (8) ◽  
pp. 4420-4427 ◽  
Author(s):  
Marta Ximenis ◽  
Javier Pitarch-Jarque ◽  
Salvador Blasco ◽  
Carmen Rotger ◽  
Enrique García-España ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Water Clusters ◽  
Water Soluble ◽  
Two Dimensional ◽  
Dipolar Interactions
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