First-Principle Molecular Dynamics Study of Selected Schiff and Mannich Bases:  Application of Two-Dimensional Potential of Mean Force to Systems with Strong Intramolecular Hydrogen Bonds

2008 ◽  
Vol 4 (3) ◽  
pp. 375-384 ◽  
Author(s):  
Aneta Jezierska ◽  
Jarosław J. Panek
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Mannich Bases ◽  
Potential Of Mean Force ◽  
First Principle ◽  
Two Dimensional ◽  
Intramolecular Hydrogen Bonds ◽  
Intramolecular Hydrogen

scholarly journals Molecular dynamics of (Z)-1-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone oxime and (E)-2-hydroxy-5-methylacetophenone thiosemicarbazone in solution studied by NMR spectroscopy

2012 ◽  
Vol 10 (1) ◽  
pp. 241-247 ◽  
Author(s):  
Ibrahim Mamedov ◽  
Uwe Eichhoff ◽  
Abel Maharramov ◽  
Musa Bayramov ◽  
Yegana Mamedova
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Hydrogen Bonds ◽  
Rotational Barrier ◽  
Intramolecular Hydrogen Bonds ◽  
Barrier Energy ◽  
Intramolecular Hydrogen

AbstractThe formation of hydrogen bonds and the molecular dynamics for molecules (Z)-1-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone oxime and (E)-2-hydroxy-5-methylacetophenone thiosemicarbazone, (E)-4-bromoacetophenone thiosemicarbazone have been investigated in solution using NMR. The results confirm the formation of different O-H…O type intramolecular hydrogen bonds in the oxime molecule. The rotational barrier energy and energy of intramolecular hydrogen bonds have been determined.

A 2D covalent organic framework involving strong intramolecular hydrogen bonds for advanced supercapacitors

2020 ◽  
Vol 11 (1) ◽  
pp. 47-52 ◽  
Author(s):  
Tao Li ◽  
Xiaodong Yan ◽  
Yong Liu ◽  
Wen-Da Zhang ◽  
Qiu-Ting Fu ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Specific Capacitance ◽  
Two Dimensional ◽  
Intramolecular Hydrogen Bonds ◽  
Covalent Organic Framework ◽  
Intramolecular Hydrogen ◽  
Organic Framework

A two-dimensional covalent organic framework with abundant intramolecular hydrogen bonds and a benzobisthiazole skeleton shows a superior specific capacitance of 724 F g−1 at 1 A g−1.

Intramolecular hydrogen bonds involving organic fluorine in the derivatives of hydrazides: an NMR investigation substantiated by DFT based theoretical calculations

2015 ◽  
Vol 17 (23) ◽  
pp. 15226-15235 ◽  
Author(s):  
Sandeep Kumar Mishra ◽  
N. Suryaprakash
Keyword(s):  
Hydrogen Bonds ◽  
Theoretical Calculations ◽  
Two Dimensional ◽  
Dimensional Solution ◽  
Intramolecular Hydrogen Bonds ◽  
Solution State ◽  
Nmr Techniques ◽  
Intramolecular Hydrogen ◽  
Derivatives Of ◽  
Organic Fluorine

The rare examples of intramolecular hydrogen bonds (HB) of the type the N–H⋯F–C, detected in a low polarity solvent in the derivatives of hydrazides, by utilizing one and two-dimensional solution state multinuclear NMR techniques, are reported.

scholarly journals Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics

2015 ◽  
Vol 51 (73) ◽  
pp. 13986-13989 ◽  
Author(s):  
M. Dračínský ◽  
L. Čechová ◽  
P. Hodgkinson ◽  
E. Procházková ◽  
Z. Janeba
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Hydrogen Bonds ◽  
Path Integral ◽  
Quantum Effects ◽  
Intramolecular Hydrogen Bonds ◽  
Intramolecular Hydrogen ◽  
Nuclear Quantum Effects

Nuclear quantum effects are shown to be important for resonance stabilisation of intramolecular hydrogen bonds.

scholarly journals Intramolecular Hydrogen Bonds in Selected Aromatic Compounds: Recent Developments

Catalysts ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 909
Author(s):  
Aneta Jezierska ◽  
Peter M. Tolstoy ◽  
Jarosław J. Panek ◽  
Aleksander Filarowski
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Aromatic Compounds ◽  
Mannich Base ◽  
Intramolecular Hydrogen Bonding ◽  
Mannich Bases ◽  
Intramolecular Hydrogen Bonds ◽  
Recent Developments ◽  
Physicochemical Features ◽  
Intramolecular Hydrogen

A review of intramolecular hydrogen bonding in ortho-hydroxyaryl Schiff bases, ortho-hydroxyaryl Mannich bases, dipyrrins, ortho-hydroxyaryl ketones, ortho-hydroxyaryl amides, and 4-Bora-3a,4a-diaza-s-indacene (BODIPY) dyes with tautomeric sensors as substituents is presented in this paper. Ortho-hydroxy Schiff and Mannich base derivatives are known as model molecules for analysing the properties of intramolecular hydrogen bonding. The compounds under discussion possess physicochemical features modulated by the presence of strong intramolecular hydrogen bonds. The equilibrium between intra- and inter-molecular hydrogen bonds in BODIPY is discussed. Therefore, the summary can serve as a knowledge compendium of the influence of the hydrogen bond on the molecular properties of aromatic compounds.

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