Computational study of anion recognition based on tetrel and hydrogen bonding interaction by calix[4]pyrrole derivatives

2014 ◽  
Vol 1038 ◽  
pp. 67-70 ◽  
Author(s):  
Antonio Bauzá ◽  
Rafael Ramis ◽  
Antonio Frontera
Keyword(s):  
Hydrogen Bonding ◽  
Computational Study ◽  
Anion Recognition ◽  
Hydrogen Bonding Interaction ◽  
Pyrrole Derivatives ◽  
Bonding Interaction

scholarly journals Computational Study of Hydrogen Bonding in CH3CN•••H-X (X=OH, F, Cl, NH2) Complexes

2021 ◽  
Vol 2 (01) ◽  
pp. 103-111
Author(s):  
Dhurba Sapkota ◽  
Rajendra Parajuli
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
First Principles ◽  
Computational Study ◽  
Theoretical Calculations ◽  
Strong Hydrogen Bond ◽  
Geometrical Parameters ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction ◽  
Work First

In this work, first principles study of acetonitrile complexes (acetonitrile•••H-X, X=F, Cl, NH2, OH) has been carried out using electrostatic potential analysis, ab initio (MP2/6-311++g(2d, 2p), B3LYP/6-311++g(2d, 2p) and AIM theoretical calculations and these calculations confirm the hydrogen bonding interaction for these complexes. The geometrical parameters, binding energy and (3, -1) bond critical points confirm that HF donor is found to form strong hydrogen bond and NH3 donor is found to form weaker hydrogen bond for these complexes.

Radical Enzymes Control the Chemistry of Their Highly Reactive Intermediates Using the Quantum Coulombic Effect

2020 ◽  
Author(s):  
Hossein Khalilian ◽  
Gino A. DiLabio
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Orbital ◽  
Reactive Intermediates ◽  
Hydrogen Bonding Interaction ◽  
Orbital Ordering ◽  
Dynamic Nature ◽  
Radical Intermediate ◽  
Highest Occupied Molecular Orbital ◽  
Bonding Interaction ◽  
Close Proximity

Here, we report an exquisite strategy that the B12 enzymes exploit to manipulate the reactivity of their radical intermediate (Adenosyl radical). Based on the quantum-mechanic calculations, these enzymes utilize a little known long-ranged through space quantum Coulombic effect (QCE). The QCE causes the radical to acquire an electronic structure that contradicts the Aufbau Principle: The singly-occupied molecular orbital (SOMO) is no longer the highest-occupied molecular orbital (HOMO) and the radical is unable to react with neighbouring substrates. The dynamic nature of the enzyme and its structure is expected to be such that the reactivity of the radical is not restored until it is moved into close proximity of the target substrate. We found that the hydrogen bonding interaction between the nearby conserved glutamate residue and the ribose ring of Adenosyl radical plays a crucial role in manipulating the orbital ordering

Radical Enzymes Control the Chemistry of Their Highly Reactive Intermediates Using the Quantum Coulombic Effect

2020 ◽  
Author(s):  
Hossein Khalilian ◽  
Gino A. DiLabio
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Orbital ◽  
Reactive Intermediates ◽  
Hydrogen Bonding Interaction ◽  
Orbital Ordering ◽  
Dynamic Nature ◽  
Radical Intermediate ◽  
Highest Occupied Molecular Orbital ◽  
Bonding Interaction ◽  
Close Proximity

Here, we report an exquisite strategy that the B12 enzymes exploit to manipulate the reactivity of their radical intermediate (Adenosyl radical). Based on the quantum-mechanic calculations, these enzymes utilize a little known long-ranged through space quantum Coulombic effect (QCE). The QCE causes the radical to acquire an electronic structure that contradicts the Aufbau Principle: The singly-occupied molecular orbital (SOMO) is no longer the highest-occupied molecular orbital (HOMO) and the radical is unable to react with neighbouring substrates. The dynamic nature of the enzyme and its structure is expected to be such that the reactivity of the radical is not restored until it is moved into close proximity of the target substrate. We found that the hydrogen bonding interaction between the nearby conserved glutamate residue and the ribose ring of Adenosyl radical plays a crucial role in manipulating the orbital ordering

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