scholarly journals Extra hydrogen bonding interactions by peripheral indole groups stabilize benzene-1,3,5-tricarboxamide helical assemblies

2019 ◽  
Vol 55 (59) ◽  
pp. 8548-8551
Author(s):  
Gaëtan Basuyaux ◽  
Alaric Desmarchelier ◽  
Geoffrey Gontard ◽  
Nicolas Vanthuyne ◽  
Jamal Moussa ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonding Interaction ◽  
Hydrogen Bonding Interactions ◽  
Bonding Interaction ◽  
Additional Hydrogen

The indole groups (Ind) of these BTA monomers provide an additional hydrogen bonding interaction that enables the formation of remarkably stable supramolecular helices.

scholarly journals (Z)-2-(5-Chloro-2-oxoindolin-3-ylidene)-N-methylhydrazinecarbothioamide

2012 ◽  
Vol 68 (4) ◽  
pp. o964-o965 ◽  
Author(s):  
Amna Qasem Ali ◽  
Naser Eltaher Eltayeb ◽  
Siang Guan Teoh ◽  
Abdussalam Salhin ◽  
Hoong-Kun Fun
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Three Dimensional ◽  
Hydrogen Bonding Interaction ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Bonding Interaction ◽  
A Chain ◽  
Graph Sets

In the title compound, C10H9ClN4OS, an intramolecular N—H...O hydrogen-bonding interaction and an N—H...N interaction generate ring motifs [graph setsS(6) andS(5), respectively]. In the crystal, molecules form a chain through N—H...O hydrogen bonds, and these are extended by N—H...S hydrogen-bonding interactions into an infinite three-dimensional network. The crystal structure also exhibits weak C—H...π interactions.

Supramolecular Hydrogen Bonding Interactions of Novel 1,3,5-Benzenetricarbonyl Trisubstituted Alkyl for Anion Sensor Applications

2014 ◽  
Vol 925 ◽  
pp. 228-232 ◽  
Author(s):  
Juan Matmin ◽  
Leny Yuliati ◽  
Mustaffa Shamsuddin ◽  
Hendrik Oktendy Lintang
Keyword(s):  
Mass Spectrometry ◽  
Hydrogen Bonding ◽  
Supramolecular Network ◽  
Supramolecular Organization ◽  
Hydrogen Bonding Interaction ◽  
Anion Sensor ◽  
Sensor Applications ◽  
Hydrogen Bonding Interactions ◽  
Bonding Interaction ◽  
Nitrate Anions

Herein we report the first example of benzene-1,3,5-tricarboxamide bearing hydrophobic aminododecane side chains (1) which spontaneously forms supramolecular network by a hydrogen bonding interaction. The compound 1 was synthesized by Schotten-Baumann reaction of 1,3,5-benzenetricarbonyl trichloride and 1-aminododecane in the presence of N,N-diisopropylethylamine. Nuclear Magnetic Resonance (NMR), Mass Spectrometry (MS), and Fourier Transform Infrared (FTIR) spectroscopies have proved the successful synthesis of 1 in 93% as white powder solid. The supramolecular organization was successfully utilized for sensing of nitrate anions by deformation of the hydrogen bonding to form inactive nitroso groups.

scholarly journals Hydrogen Bonding-Induced Assembled Structures and Photoresponsive Behavior of Azobenzene Molecule/Polyethylene Glycol Complexes

Polymers ◽  
2019 ◽  
Vol 11 (8) ◽  
pp. 1360 ◽  
Author(s):  
Tai ◽  
Lin ◽  
Ma ◽  
Lo
Keyword(s):  
Hydrogen Bonding ◽  
Polyethylene Glycol ◽  
Microphase Separation ◽  
Domain Size ◽  
Hydrogen Bonding Interaction ◽  
Hydrogen Bonding Interactions ◽  
Lamellar Morphology ◽  
Bonding Interaction ◽  
And Inversion ◽  
High Polarity

We investigated the self-assembled structures and photoresponsive and crystallization behaviors of supramolecules composed of 4-methoxy-4′-hydroxyazobenzene (Azo) molecules and polyethylene glycol (PEG) that were formed through hydrogen-bonding interactions. The Azo/PEG complexes exhibited the characteristics of photoresponse and crystallization, which originated from Azo and PEG, respectively. When Azo/PEG complexes were dissolved in solvents, hydrogen-bonding interaction hindered the rotation and inversion of mesogens, causing a reduction in the photoisomerization rate compared with the photoisomerization rate of the neat Azo. The confinement of Azo/PEG complexes in thin films further resulted in a substantial decrease in the photoisomerization rate but an increase in the amounts of H-aggregated and J-aggregated mesogens. Regarding PEG crystallization, ultraviolet irradiation of Azo/PEG complexes increased the quantity of high-polarity cis isomers, which improved the compatibility between mesogens and PEG, subsequently increasing the crystallization temperature of PEG. Moreover, the complexation of Azo and PEG induced microphase separation, forming a lamellar morphology. Within the Azo-rich microphases, mesogens aggregated to form tilted monosmectic layers. By contrast, PEG crystallization within the PEG-rich microphases was hard confined, indicating that the domain size of the lamellar morphology was unchanged during PEG crystallization.

scholarly journals Isolation of 3-amino-4-nitrobenzyl acetate: evidence of an undisclosed impurity in 5-amino-2-nitrobenzoic acid

2015 ◽  
Vol 71 (6) ◽  
pp. 606-608 ◽  
Author(s):  
Brandon Quillian ◽  
Jordan Hendricks ◽  
Matthew Trivitayakhun ◽  
Clifford W. Padgett
Keyword(s):  
Hydrogen Bonding ◽  
Acetic Anhydride ◽  
Title Compound ◽  
Zigzag Chain ◽  
Amine Group ◽  
Hydrogen Bonding Interaction ◽  
Nitrobenzoic Acid ◽  
Hydrogen Bonding Interactions ◽  
Bonding Interaction ◽  
Amine Groups

Yellow crystals of the title compound 3-amino-4-nitrobenzyl acetate, C9H10N2O4, were isolated from the reaction of acetic anhydride with (5-amino-2-nitrophenyl)methanol, prepared from reduction of commerically available 5-amino-2-nitrobenzoic acid with borane–THF. The molecule is essentially planar (r.m.s. deviation = 0.028 Å). The molecules are linked by intermolecular N—H...O hydrogen-bonding interactions between the carbonyl and amine groups, forming a zigzag chain along theb-axis direction lying in a plane parallel to (-102). The chains are stacked along thecaxis by π–π interactions [centroid–centroid distances = 3.6240 (3) and 3.5855 (4) Å]. A strong intramolecular N—H...O hydrogen-bonding interaction is observed between the nitro group and the amine group [2.660 (2) Å].

2-Aminobenzimidazoles as potent ITK antagonists: de novo design of a pyrrole system targeting additional hydrogen bonding interaction

2008 ◽  
Vol 49 (51) ◽  
pp. 7337-7340 ◽  
Author(s):  
Ho Yin Lo ◽  
Jörg Bentzien ◽  
Andre White ◽  
Chuk C. Man ◽  
Roman W. Fleck ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
De Novo ◽  
De Novo Design ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction ◽  
Additional Hydrogen

scholarly journals Density and temperature effect on hydrogen-bonded clusters in water - MD simulation study

2008 ◽  
Vol 6 (4) ◽  
pp. 555-561 ◽  
Author(s):  
Dorota Swiatla-Wojcik ◽  
Anna Pabis ◽  
Joanna Szala
Keyword(s):  
Hydrogen Bonding ◽  
Md Simulation ◽  
Structural Heterogeneity ◽  
Hydrogen Bonding Interaction ◽  
Hydrogen Bonding Interactions ◽  
Bonding Interaction ◽  
Increasing Temperature ◽  
The Relationship ◽  
Physical Quantities ◽  
Linear Correlations

AbstractMolecular dynamics NVE simulations have been performed for five thermodynamic states of water including ambient, sub-and supercritical conditions. Clustering of molecules via hydrogen bonding interaction has been studied with respect to the increasing temperature and decreasing density to examine the relationship between the extent of hydrogen bonding and macroscopic properties. Calculations confirmed decrease of the average number of H-bonds per molecule and of cluster-size with increasing temperature and decreasing density. In the sub-and supercritical region studied, linear correlations between several physical quantities (density, viscosity, static dielectric constant) and the total engagement of molecules in clusters of size k > 4, Pk>4, have been found. In that region there was a linear relationship between Pk>4 and the average number of H-bonds per water molecule. The structural heterogeneity resulting from hydrogen bonding interactions in low-density supercritical water has been also discussed.

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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