A theoretical study of water clusters: the relation between hydrogen-bond topology and interaction energy from quantum-chemical computations for clusters with up to 22 molecules

2005 ◽  
Vol 7 (9) ◽  
pp. 1905-1911 ◽  
Author(s):  
Annika Lenz ◽  
Lars Ojamäe
Keyword(s):  
Hydrogen Bond ◽  
Interaction Energy ◽  
Quantum Chemical ◽  
Theoretical Study ◽  
Water Clusters ◽  
Bond Topology ◽  
Quantum Chemical Computations

Theoretical study of electron structure and stability of quasiaromatic analogues of azulene

1981 ◽  
Vol 46 (1) ◽  
pp. 31-39 ◽  
Author(s):  
Pavol Zahradník ◽  
Elena Ďurčíková ◽  
Jaroslav Leška
Keyword(s):  
Hydrogen Bond ◽  
Interaction Energy ◽  
Theoretical Study ◽  
Electron System ◽  
Stabilization Energy ◽  
Strong Hydrogen Bond ◽  
Hydrogen Bridge ◽  
Structure And Stability ◽  
Energy Interaction ◽  
The Stability

Semiempirical CNDO/2 method was used in the study of 23 quasiaromatic azulene analogues containing a hydrogen bridge A..H-D, where A and D denote O, NH, or S. The values of the stabilization energy, interaction energy, and changes of Wiberg's indexes suggest that the stability of the studied compounds is caused by a strong hydrogen bond as well as by a strong delocalization of the π-electron system. Derivatives in which A and D are O and NH are especially stable. Derivatives containing an oxo or thio group are preferred in tautomeric equilibriums.

Hydrogen-Bond Networks in Water Clusters (H2O)20: An Exhaustive Quantum-Chemical Analysis

ChemPhysChem ◽  
2010 ◽  
Vol 11 (2) ◽  
pp. 384-388 ◽  
Author(s):  
Andrei M. Tokmachev ◽  
Andrei L. Tchougréeff ◽  
Richard Dronskowski
Keyword(s):  
Hydrogen Bond ◽  
Chemical Analysis ◽  
Quantum Chemical ◽  
Water Clusters ◽  
Quantum Chemical Analysis ◽  
Hydrogen Bond Networks

scholarly journals Dihalogen and Pnictogen Bonding in Crystalline Icosahedral Phosphaboranes

Crystals ◽  
2018 ◽  
Vol 8 (10) ◽  
pp. 390 ◽  
Author(s):  
Jindřich Fanfrlík ◽  
Drahomír Hnyk
Keyword(s):  
Single Crystal ◽  
Interaction Energy ◽  
Quantum Chemical ◽  
Crystal Packing ◽  
Noncovalent Interactions ◽  
Small Length ◽  
Energy Value ◽  
Quantum Chemical Computations ◽  
Large Interaction

Noncovalent interactions in the single crystal of 3,6-Cl2-closo-1,2-P2B10H8 and in the crystal of closo-1,7-P2B10Cl10•toluene were analyzed by means of quantum chemical computations. The crystal packing in the second crystal was dominated by numerous B-Cl···Cl-B dihalogen and strong B-P···π pnictogen bonds, the latter of which were characterized by a small length of 3.08 Å and a large interaction energy value, exceeding −10 kcal mol−1.

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.

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

scholarly journals Prebiotic Route to Thymine from Formamide—A Combined Experimental–Theoretical Study

Molecules ◽  
2021 ◽  
Vol 26 (8) ◽  
pp. 2248
Author(s):  
Lukáš Petera ◽  
Klaudia Mrazikova ◽  
Lukas Nejdl ◽  
Kristyna Zemankova ◽  
Marketa Vaculovicova ◽  
...  
Keyword(s):  
Formic Acid ◽  
Quantum Chemical ◽  
Prebiotic Chemistry ◽  
Theoretical Study ◽  
Reaction Pathway ◽  
Hydrolysis Product ◽  
Current Paper ◽  
Reaction Conditions ◽  
Chemical Modeling ◽  
Chemistry Research

Synthesis of RNA nucleobases from formamide is one of the recurring topics of prebiotic chemistry research. Earlier reports suggest that thymine, the substitute for uracil in DNA, may also be synthesized from formamide in the presence of catalysts enabling conversion of formamide to formaldehyde. In the current paper, we show that to a lesser extent conversion of uracil to thymine may occur even in the absence of catalysts. This is enabled by the presence of formic acid in the reaction mixture that forms as the hydrolysis product of formamide. Under the reaction conditions of our study, the disproportionation of formic acid may produce formaldehyde that hydroxymethylates uracil in the first step of the conversion process. The experiments are supplemented by quantum chemical modeling of the reaction pathway, supporting the plausibility of the mechanism suggested by Saladino and coworkers.

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