ISOTOPIC FRACTIONATION AND CLUMPING IN THE CO2 HYDRATION AND HYDROXYLATION REACTIONS: EVALUATING THE INFLUENCE OF HYDROGEN-BONDING VIA QUANTUM MECHANICAL CALCULATIONS

2018 ◽  
Author(s):  
Jason D. Boettger ◽  
◽  
James D. Kubicki
Keyword(s):  
Hydrogen Bonding ◽  
Isotopic Fractionation ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

scholarly journals Intramolecular hydrogen bonding and conformational preferences on 2-fluoro-phenylaminocyclohexanol

2018 ◽  
Author(s):  
Cassia Chiari ◽  
Claudio Francisco Tormena ◽  
Kahlil Schwanka Salome ◽  
Laiza Bruzadelle Loureiro ◽  
Renan Vidal Viesser
Keyword(s):  
Hydrogen Bonding ◽  
Driving Force ◽  
Conformational Stability ◽  
Intramolecular Hydrogen Bonding ◽  
Quantum Mechanical ◽  
Resonance Spectroscopy ◽  
Quantum Mechanical Calculations ◽  
Conformational Preferences ◽  
Intramolecular Hydrogen ◽  
Theoretical Results

The aim of this study is to evaluate the influence and strength of possible intramolecular hydrogen bonding (IntraHB) involving N-H--O, O-H--N, O-H--F and N-H--F molecular moieties as a driving force on the conformational preferences of 2-fluoro-phenylaminocyclohexanol. To achieve our purpose we synthesized the compound and performed it's characterization using Nuclear Magnetic Resonance Spectroscopy (NMR). Quantum mechanical calculations were carried out to evaluate the effect of IntraHB on the conformational stability. Experimental and theoretical results showed that N-H--F and O-H--N IntraHB have a greater influence on the conformacional preferably adopted by the molecule.

scholarly journals Analysis of DNA interactions and GC content with energy decomposition in large-scale quantum mechanical calculations

2021 ◽  
Vol 23 (14) ◽  
pp. 8891-8899
Author(s):  
Han Chen ◽  
Chris-Kriton Skylaris
Keyword(s):  
Hydrogen Bonding ◽  
Nucleic Acids ◽  
Large Scale ◽  
Gc Content ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Energy Decomposition ◽  
Dna Interactions ◽  
The Stability

GC content is a contributing factor to the stability of nucleic acids due to hydrogen bonding. HALMO-EDA scheme is used for decomposing the inter-strand interactions of dsDNA molecules.

Significance of hydrogen bonding networks in the proton-coupled electron transfer reactions of photosystem II from a quantum-mechanics perspective

2019 ◽  
Vol 21 (17) ◽  
pp. 8721-8728 ◽  
Author(s):  
Jun Chai ◽  
Zhaoyang Zheng ◽  
Hui Pan ◽  
Shengbai Zhang ◽  
K. V. Lakshmi ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Hydrogen Bonding ◽  
Quantum Mechanics ◽  
Photosystem Ii ◽  
Transfer Reactions ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Electron Transfer Reactions ◽  
Proton Coupled Electron Transfer ◽  
Hydrogen Bonding Networks

All quantum-mechanical calculations provide insights into the effect of the hydrogen bonding network on the proton-coupled electron transfer at YZ and YD in photosystem II.

scholarly journals Conformational and structural stability of the single molecule and hydrogen bonded clusters of para aminobenzoic acid in the gas and solution phases

CrystEngComm ◽  
2018 ◽  
Vol 20 (46) ◽  
pp. 7543-7555 ◽  
Author(s):  
Ian Rosbottom ◽  
Dimitrios Toroz ◽  
Robert B. Hammond ◽  
Kevin J. Roberts
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Structural Stability ◽  
Single Molecule ◽  
Building Blocks ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Aminobenzoic Acid ◽  
Cluster Stability ◽  
Hydrogen Bonded

The structures of α- and β-para aminobenzoic acid are deconstructed into their hydrogen bonding molecular structural building blocks, where they are analysed usingab initioquantum mechanical calculations of their conformation and cluster stability in solution.

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