Hydrogen bonding interaction in sarcosine-water complex using ab initio and DFT method

2004 ◽  
Vol 101 (1) ◽  
pp. 97-103 ◽  
Author(s):  
Ajay Chaudhari ◽  
Prabhat K. Sahu ◽  
Shyi-Long Lee
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Dft Method ◽  
Hydrogen Bonding Interaction ◽  
Water Complex ◽  
Bonding Interaction ◽  
Ab Initio And Dft

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

Investigation of Hydrogen Bonding Interaction between Bolaform Schiff Bases with Barbituric Acid by HPLC

2011 ◽  
Vol 356-360 ◽  
pp. 48-51
Author(s):  
Qi Tong ◽  
Ti Feng Jiao
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Liquid Chromatography ◽  
Schiff Bases ◽  
Barbituric Acid ◽  
Flexible Structure ◽  
Intermolecular Hydrogen Bonding ◽  
Acid Molecule ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction

In order to investigate the intermolecular hydrogen bonding of special amphiphiles, two bolaform amphiphilic Schiff bases (GN1 and GN2) with different hydrophilic spacers were designed, and their interaction with barbituric acid were tested by liquid chromatography. The chromatographic properties showed that both the Schiff bases showed hydrogen bonding interaction with barbituric acid. In addition, the influence of various detectors was also studied on both cases. Experimental results show that the test with FLD showed better determination than other detectors. It is proposed that due to the directionality and strong matching of hydrogen bond, one barbituric acid molecule can be encapsulated into the intramolecular area of GN1, while two barbituric acid molecules were trapped into the GN2 molecule through intermolecular H-bonds for GN2 due to the long spacer and flexible structure. A rational complex mode was proposed.

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