Hydrogen-bonding interaction in a complex of amino acid with urea studied by DFT calculations

2009 ◽  
Vol 20 (2) ◽  
pp. 213-220 ◽  
Author(s):  
Yu-Ping Sun ◽  
Xiao-Hui Ren ◽  
Hai-Jun Wang ◽  
Yan-Yan Shan ◽  
Li-Juan Xing
Keyword(s):  
Hydrogen Bonding ◽  
Amino Acid ◽  
Dft Calculations ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction

σ-Hole halogen bonding interactions in a mixed valence cobalt(iii/ii) complex and anti-electrostatic hydrogen bonding interaction in a cobalt(iii) complex: a theoretical insight

CrystEngComm ◽  
2018 ◽  
Vol 20 (45) ◽  
pp. 7281-7292 ◽  
Author(s):  
Kousik Ghosh ◽  
Klaus Harms ◽  
Antonio Bauzá ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Dft Calculations ◽  
Mixed Valence ◽  
Halogen Bonding ◽  
Supramolecular Interactions ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction ◽  
Solid State Structures ◽  
Theoretical Insight

Supramolecular interactions in the solid state structures of a mixed valence cobalt(ii/iii) complex and a cobalt(iii) complex have been studied using DFT calculations.

Synthesis and Crystal Structure of N-[(15,4R)-2-Oxo-pinanyl]-β-alanine Methylester

1998 ◽  
Vol 53 (10) ◽  
pp. 1188-1190 ◽  
Author(s):  
Barbara Albert ◽  
Martin Jansen ◽  
Jörg Jakobi ◽  
Eberhard Steckhan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Amino Acid ◽  
Title Compound ◽  
Amino Acid Derivatives ◽  
Hydrogen Bonding Interaction ◽  
Electrochemical Preparation ◽  
Synthesis And Crystal Structure ◽  
Bonding Interaction ◽  
Amine Function

AbstractThe title compound, N-[(lS,4R)-2-oxo-pinanyl]-β-alanine methylester, is an important starting material for the electrochemical preparation of chiral amidoalkylation reagents in the synthesis of chiral β-substituted β-amino acid derivatives. The investigation of its crystal structure reveals an arrangement of the carbonyl group and the amine function, which is influenced by a hydrogen bonding interaction. This conformation makes the molecule especially appropriate for further synthetical modification

Understanding the mechanism of LCST phase separation of mixed ionic liquids in water by MD simulations

2016 ◽  
Vol 18 (33) ◽  
pp. 23238-23245 ◽  
Author(s):  
Yuling Zhao ◽  
Huiyong Wang ◽  
Yuanchao Pei ◽  
Zhiping Liu ◽  
Jianji Wang
Keyword(s):  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Phase Separation ◽  
Amino Acid ◽  
Driving Force ◽  
Md Simulations ◽  
Liquid Mixtures ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction

Hydrogen bonding interaction between amino acid anions is the driving force for the phase separation of aqueous ionic liquid mixtures.

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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