yDNA versus yyDNA pyrimidines: computational analysis of the effects of unidirectional ring expansion on the preferred sugar–base orientation, hydrogen-bonding interactions and stacking abilities

2013 ◽  
Vol 15 (7) ◽  
pp. 2435 ◽  
Author(s):  
Purshotam Sharma ◽  
Linda A. Lait ◽  
Stacey D. Wetmore
Keyword(s):  
Hydrogen Bonding ◽  
Computational Analysis ◽  
Ring Expansion ◽  
Hydrogen Bonding Interactions ◽  
Base Orientation

scholarly journals Design of new anti-Alzheimer drugs: ring-expansion synthesis and synchrotron X-ray diffraction study of dimethyl 4-ethyl-11-fluoro-1,4,5,6,7,8-hexahydroazonino[5,6-b]indole-2,3-dicarboxylate

2018 ◽  
Vol 74 (3) ◽  
pp. 298-301
Author(s):  
Flavien A. A. Toze ◽  
Anna V. Listratova ◽  
Leonid G. Voskressensky ◽  
Natalia Yu. Chernikova ◽  
Nikolai N. Lobanov ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ring Expansion ◽  
Steric Effects ◽  
X Ray Diffraction ◽  
Interplanar Angle ◽  
X Ray ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Pyramidal Configuration ◽  
Ring Expansion Reaction

The title compound, C20H23FN2O4, is the product of a ring-expansion reaction from a seven-membered fluorinated hexahydroazepine to a nine-membered azonine. The nine-membered azonine ring of the molecule adopts achair–boatconformation. The C=C and C—N bond lengths [1.366 (3) and 1.407 (3) Å, respectively] indicate the presence of conjugation within the enamine CH2—C=C—N—CH2fragment. The substituent planes at the C=C double bond of this fragment are twisted by 16.0 (3)° as a result of steric effects. The amine N(Et) N atom has a trigonal–pyramidal configuration (sum of the bond angles = 346.3°). The interplanar angle between the two carboxylate substituents is 60.39 (8)°. In the crystal, molecules form zigzag chains along [010] by intermolecular N—H...O hydrogen-bonding interactions, which are further packed in stacks toward [100]. The title azoninoindole might be considered as a candidate for the design of new Alzheimer drugs.

scholarly journals Impacts of hydrogen bonding interactions with Np(v/vi)O2Cl4 complexes: vibrational spectroscopy, redox behavior, and computational analysis

2020 ◽  
Vol 49 (20) ◽  
pp. 6854-6866 ◽  
Author(s):  
Mikaela M. Pyrch ◽  
Jennifer L. Bjorklund ◽  
James M. Williams ◽  
Daniel L. Parr IV ◽  
Sara E. Mason ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Dft Calculations ◽  
Vibrational Spectroscopy ◽  
Computational Analysis ◽  
Cyclic Voltammograms ◽  
Redox Behavior ◽  
Hydrogen Bonding Interactions ◽  
Solid State Materials

Crystallization of neptunyl(v) tetrachlorides over neptunyl(vi) species occurs simultaneously with charge assisted hydrogen bonding in our solid state materials, which we explored by DFT calculations, cyclic voltammograms, and Raman spectroscopy.

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

scholarly journals Circular linkage of intramolecular multi-hydrogen bonding frameworks through nucleophilic substitutions of β-dicarbonyls onto cyanuric chloride and subsequent tautomerisation

RSC Advances ◽  
2020 ◽  
Vol 10 (64) ◽  
pp. 39033-39036
Author(s):  
Ayano Awatani ◽  
Masaaki Suzuki
Keyword(s):  
Hydrogen Bonding ◽  
Cyanuric Chloride ◽  
Nucleophilic Substitutions ◽  
Hydrogen Bonding Interactions ◽  
Triazine Derivatives

Triply β-dicarbonyl-embedded 1,3,5-triazine derivatives result in formation of circular linkage of resonance-assisted hydrogen bonding interactions, which can be regarded as well-delocalized resonance hybrids.

Selective Hydrogen Bonding Controls Temperature Response of Layer-by-Layer Upper Critical Solution Temperature Micellar Assemblies

Soft Matter ◽  
2021 ◽  
Author(s):  
Aliaksei Aliakseyeu ◽  
Victoria Albright ◽  
Danielle Yarbrough ◽  
Samantha Hernandez ◽  
Qing Zhou ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Methacrylic Acid ◽  
Temperature Response ◽  
Solution Temperature ◽  
Layer By Layer ◽  
Critical Solution Temperature ◽  
Hydrogen Bonding Interactions ◽  
Upper Critical Solution Temperature ◽  
Lbl Films

This work establishes a correlation between the selectivity of hydrogen-bonding interactions and the functionality of micelle-containing layer-by-layer (LbL) assemblies. Specifically, we explore LbL films formed by assembly of poly(methacrylic acid)...

scholarly journals Boosting Performance of Self-Polarized Fully Printed Piezoelectric Nanogenerators via Modulated Strength of Hydrogen Bonding Interactions

Nanomaterials ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 1908
Author(s):  
Hai Li ◽  
Sooman Lim
Keyword(s):  
Hydrogen Bonding ◽  
Composite Film ◽  
High Performance ◽  
Composite Films ◽  
Β Phase ◽  
Hydrogen Bonding Interactions ◽  
Barium Titanate Nanoparticles ◽  
Surface Modified ◽  
Piezoelectric Devices ◽  
Piezoelectric Nanogenerators

Self-polarized piezoelectric devices have attracted significant interest owing to their fabrication processes with low energy consumption. Herein, novel poling-free piezoelectric nanogenerators (PENGs) based on self-polarized polyvinylidene difluoride (PVDF) induced by the incorporation of different surface-modified barium titanate nanoparticles (BTO NPs) were prepared via a fully printing process. To reveal the effect of intermolecular interactions between PVDF and NP surface groups, BTO NPs were modified with hydrophilic polydopamine (PDA) and hydrophobic 1H,1H,2H,2H-perfluorodecyltriethoxysilane (PFDTES) to yield PDA-BTO and PFD-BTO, respectively. This study demonstrates that the stronger hydrogen bonding interactions existed in PFD-BTO/PVDF composite film comparative to the PDA-BTO/PVDF composite film induced the higher β-phase formation (90%), which was evidenced by the XRD, FTIR and DSC results, as well as led to a better dispersion of NPs and improved mechanical properties of composite films. Consequently, PFD-BTO/PVDF-based PENGs without electric poling exhibited a significantly improved output voltage of 5.9 V and power density of 102 μW cm−3, which was 1.8 and 2.9 times higher than that of PDA-BTO/PVDF-based PENGs, respectively. This study provides a promising approach for advancing the search for high-performance, self-polarized PENGs in next-generation electric and electronic industries.

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