Charge delocalization effects on Nafion structure and water /proton dynamics in hydrated environments

2020 ◽  
Vol 504 ◽  
pp. 112340
Author(s):  
Rakesh Pant ◽  
Soumyadipta Sengupta ◽  
Alexey V. Lyulin ◽  
Arun Venkatnathan
Keyword(s):  
Water Proton ◽  
Charge Delocalization ◽  
Proton Dynamics ◽  
Delocalization Effects

15N CHEMICAL SHIFT CALCULATIONS AND NATURAL BONDING ORBITAL ANALYSES OF (BENZAMIDE)n = 1 - 6 CLUSTERS

2009 ◽  
Vol 08 (supp01) ◽  
pp. 973-982 ◽  
Author(s):  
MEHDI D. ESRAFILI ◽  
JAVAD BEHESHTIAN ◽  
NASSER L. HADIPOUR
Keyword(s):  
Bond Distance ◽  
Nbo Analysis ◽  
Crystalline Lattice ◽  
Chemical Shielding ◽  
Charge Delocalization ◽  
Cooperative Effects ◽  
Natural Bonding Orbital ◽  
Shielding Tensors ◽  
Chemical Shift Calculations ◽  
Delocalization Effects

A DFT/B3LYP study was performed to calculate 15 N chemical shielding tensors in ( benzamide )n = 1-6 clusters. We found that N–H⋯O hydrogen bonds around the benzamide molecule in crystalline lattice have significant influences on the 15 N chemical shielding tensors. For ( benzamide )n clusters, the n-dependent trend in 15 N chemical shielding appears to be correlated with cooperative effects in R [N–H⋯O ] bond distance. Natural bonding orbital (NBO) analysis was used to rationalize the chemical shielding results in terms of [Formula: see text] charge delocalization effects in the benzamide clusters. This suggests that 15 N chemical shielding measurements can provide a useful probe of electron delocalization phenomena in both gaseous and condensed media.

scholarly journals Non-additive electronic polarizabilities of ionic liquids: charge delocalization effects

2021 ◽  
pp. 117099
Author(s):  
Carlos Damián Rodríguez-Fernández ◽  
Elena López Lago ◽  
Christian Schröder ◽  
Luis M. Varela
Keyword(s):  
Ionic Liquids ◽  
Charge Delocalization ◽  
Delocalization Effects

HUMO-LUMO Studies on Methyl Orange Doped ZTS Crystals for Laser Applications

2018 ◽  
Vol 6 (6) ◽  
pp. 362
Author(s):  
G. Suresh ◽  
K. Sambath Kumar ◽  
P. Ambalavanan ◽  
P. Kumaresan
Keyword(s):  
Molecular Electrostatic Potential ◽  
Nbo Analysis ◽  
Inorganic Materials ◽  
Thermo Gravimetric ◽  
Laser Applications ◽  
Charge Delocalization ◽  
Device Applications ◽  
Warming Rate ◽  
The Stability ◽  
Homo Lumo

Zinc Thiourea Sulphate (ZTS), crystal is a magnificent metal natural compound, which consolidates the upsides of both natural and inorganic materials when contrasted and other customary non-linear optical materials and in this way can be utilized as a part of a more extensive scope of uses. Late endeavors at delivering new recurrence transformation materials have concentrated essentially on expanding the extent of the NLO properties that can recurrence twofold low pinnacle control sources, for example, diode lasers.  The thermo gravimetric examination (TGA) and differential warm investigation (DTA) were completed utilizing Seiko warm analyzer at warming rate 20°C/min in air to decide the warm dependability of the compound. ZTS crystals were developed by moderate cooling procedure. This empowers the development of mass gems along all the three bearings at an ideal pH. FTIR examines demonstrate that in the spectra of ZTS there is a move in the recurrence band in the low-recurrence district which uncovers that thiourea shapes sulfur-to-zinc securities in the ZTS crystals. The stability and charge delocalization of the molecule were also studied by natural bond orbital (NBO) analysis. The HOMO-LUMO energies describe the charge transfer takes place within the molecule. Molecular electrostatic potential has been analyzed.  The developments try in extensive scale with this enhanced pH qualities is required to yield mass crystal appropriate for laser combination tests and SHG device applications.

Charge delocalization in the ludwigite Fe3O2BO3

2001 ◽  
Vol 13 (48) ◽  
pp. L949-L954 ◽  
Author(s):  
J Larrea ◽  
D R Sánchez ◽  
F J Litterst ◽  
E M Baggio-Saitovitch
Keyword(s):  
Charge Delocalization

scholarly journals Hydrogen Bonds: Raman Spectroscopic Study

2021 ◽  
Vol 22 (10) ◽  
pp. 5380
Author(s):  
Boris A. Kolesov
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Spectroscopic Study ◽  
Raman Spectra ◽  
Temperature Region ◽  
Vibrational Frequency ◽  
Chemical Compounds ◽  
Raman Spectroscopic ◽  
Raman Spectroscopic Study ◽  
Proton Dynamics

The work outlines general ideas on how the frequency and the intensity of proton vibrations of X–H×××Y hydrogen bonding are formed as the bond evolves from weak to maximally strong bonding. For this purpose, the Raman spectra of different chemical compounds with moderate, strong, and extremely strong hydrogen bonds were obtained in the temperature region of 5 K–300 K. The dependence of the proton vibrational frequency is schematically presented as a function of the rigidity of O-H×××O bonding. The problems of proton dynamics on tautomeric O–H···O bonds are considered. A brief description of the N–H···O and C–H···Y hydrogen bonds is given.

scholarly journals Catalytic Antioxidant Activity of Bis-Aniline-Derived Diselenides as GPx Mimics

Molecules ◽  
2021 ◽  
Vol 26 (15) ◽  
pp. 4446
Author(s):  
Giancarlo V. Botteselle ◽  
Welman C. Elias ◽  
Luana Bettanin ◽  
Rômulo F. S. Canto ◽  
Drielly N. O. Salin ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Hydrogen Bond ◽  
Electronic Properties ◽  
Partial Charge ◽  
Amino Group ◽  
Diphenyl Diselenide ◽  
Charge Delocalization ◽  
Ipso Substitution ◽  
Efficient Route ◽  
Catalytic Performances

Herein, we describe a simple and efficient route to access aniline-derived diselenides and evaluate their antioxidant/GPx-mimetic properties. The diselenides were obtained in good yields via ipso-substitution/reduction from the readily available 2-nitroaromatic halides (Cl, Br, I). These diselenides present GPx-mimetic properties, showing better antioxidant activity than the standard GPx-mimetic compounds, ebselen and diphenyl diselenide. DFT analysis demonstrated that the electronic properties of the substituents determine the charge delocalization and the partial charge on selenium, which correlate with the catalytic performances. The amino group concurs in the stabilization of the selenolate intermediate through a hydrogen bond with the selenium.

Inspecting Insulin Products Using Water Proton NMR. I. Noninvasive vs Invasive Inspection

2021 ◽  
pp. 193229682110238
Author(s):  
Marc B. Taraban ◽  
Yilin Wang ◽  
Katharine T. Briggs ◽  
Yihua Bruce Yu
Keyword(s):  
Quality Control ◽  
Relaxation Rate ◽  
Drug Product ◽  
Proton Nmr ◽  
Water Proton ◽  
Proton Relaxation ◽  
Content Uniformity ◽  
Biologic Drugs ◽  
Insulin Solution ◽  
Insulin Pens

Background: There is a clear need to transition from batch-level to vial/syringe/pen-level quality control of biologic drugs, such as insulin. This could be achieved only by noninvasive and quantitative inspection technologies that maintain the integrity of the drug product. Methods: Four insulin products for patient self-injection presented as prefilled pens have been noninvasively and quantitatively inspected using the water proton NMR technology. The inspection output is the water proton relaxation rate R2(1H2O), a continuous numerical variable rather than binary pass/fail. Results: Ten pens of each product were inspected. R2(1H2O) displays insignificant variation among the 10 pens of each product, suggesting good insulin content uniformity in the inspected pens. It is also shown that transferring the insulin solution out of and then back into the insulin pen caused significant change in R2(1H2O), presumably due to exposure to O2 in air. Conclusions: Water proton NMR can noninvasively and quantitatively inspect insulin pens. wNMR can confirm product content uniformity, but not absolute content. Its sensitivity to sample transferring provides a way to detect drug product tampering. This opens the possibility of inspecting every pen/vial/syringe by manufacturers and end-users.

Impact of negative charge delocalization on the properties of solid polymer electrolytes

2021 ◽  
Author(s):  
Heng Zhang ◽  
Ziyu Song ◽  
Weimin Yuan ◽  
Wenfang Feng ◽  
Jin Nie ◽  
...  
Keyword(s):  
Polymer Electrolytes ◽  
Negative Charge ◽  
Solid Polymer Electrolytes ◽  
Solid Polymer ◽  
Charge Delocalization
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