scholarly journals Influence Of Caffeine On The Redox Characteristics Of Iron In Aqueous Solution

2013 ◽  
Vol 25 (2) ◽  
pp. 166-179 ◽  
Author(s):  
Md. Abdul Jabbar ◽  
Md. Humayun Kabir ◽  
Reaz Ahmed Chowdhury
Keyword(s):  
Aqueous Solution ◽  
Cyclic Voltammetry ◽  
Charge Transfer ◽  
Molecular Orbital ◽  
Active Center ◽  
Aqueous Media ◽  
Chemical Society ◽  
Electrochemical Investigation ◽  
Qualitative Information ◽  
Semi Empirical

Electrochemical investigation of the influence of caffeine on the redox behaviour of iron (Fe) was studied by using cyclic voltammetry (CV) and chronocoulometry (CC) in aqueous solution. It was found that caffeine retards the heterogeneous charge transfer of Fe due to the formation of Fe-caffeine complex. Qualitative information for the formation of Fe-caffeine complex was obtained from CV and CC data. Job’s plot suggested that a 1:1 complex of Fe-caffeine was formed in aqueous media. The active center of caffeine for the formation of Fe-caffeine complex was found between O(33) and O(34) position, revealed from MOPAC (Semi-empirical computation, molecular orbital package–PM3) computation. Journal of Bangladesh Chemical Society, Vol. 25(2), 166-179, 2012 DOI: http://dx.doi.org/10.3329/jbcs.v25i2.15083

Highly efficient and selective photocatalytic CO2 to CO conversion in aqueous solution

2020 ◽  
Vol 56 (27) ◽  
pp. 3851-3854 ◽  
Author(s):  
Xiaomin Chai ◽  
Hai-Hua Huang ◽  
Huiping Liu ◽  
Zhuofeng Ke ◽  
Wen-Wen Yong ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Photocatalytic Performance ◽  
Aqueous Media ◽  
Highly Efficient ◽  
Co Conversion

A Co-based complex displayed the highest photocatalytic performance for CO2 to CO conversion in aqueous media.

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

2019 ◽  
Author(s):  
Brandon B. Bizzarro ◽  
Colin K. Egan ◽  
Francesco Paesani
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Molecular Orbital ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Orbital Energy ◽  
Energy Decomposition Analysis ◽  
Interaction Energies ◽  
Many Body ◽  
Functional Theory

<div> <div> <div> <p>Interaction energies of halide-water dimers, X<sup>-</sup>(H<sub>2</sub>O), and trimers, X<sup>-</sup>(H<sub>2</sub>O)<sub>2</sub>, with X = F, Cl, Br, and I, are investigated using various many-body models and exchange-correlation functionals selected across the hierarchy of density functional theory (DFT) approximations. Analysis of the results obtained with the many-body models demonstrates the need to capture important short-range interactions in the regime of large inter-molecular orbital overlap, such as charge transfer and charge penetration. Failure to reproduce these effects can lead to large deviations relative to reference data calculated at the coupled cluster level of theory. Decompositions of interaction energies carried out with the absolutely localized molecular orbital energy decomposition analysis (ALMO-EDA) method demonstrate that permanent and inductive electrostatic energies are accurately reproduced by all classes of XC functionals (from generalized gradient corrected (GGA) to hybrid and range-separated functionals), while significant variance is found for charge transfer energies predicted by different XC functionals. Since GGA and hybrid XC functionals predict the most and least attractive charge transfer energies, respectively, the large variance is likely due to the delocalization error. In this scenario, the hybrid XC functionals are then expected to provide the most accurate charge transfer energies. The sum of Pauli repulsion and dispersion energies are the most varied among the XC functionals, but it is found that a correspondence between the interaction energy and the ALMO EDA total frozen energy may be used to determine accurate estimates for these contributions. </p> </div> </div> </div>

scholarly journals Double-Cross-Linked Networks Based on Methacryloyl Mucin

Polymers ◽  
2021 ◽  
Vol 13 (11) ◽  
pp. 1706
Author(s):  
Elena Olăreț ◽  
Brîndușa Bălănucă ◽  
Andra Mihaela Onaș ◽  
Jana Ghițman ◽  
Horia Iovu ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Aqueous Solution ◽  
Chemical Modification ◽  
Structural Modification ◽  
Aqueous Media ◽  
Cross Linking ◽  
Ph Values ◽  
Acid Aqueous Solution ◽  
Reaction Media ◽  
Double Cross

Mucin is a glycoprotein with proven potential in the biomaterials field, but its use is still underexploited for such applications. The present work aims to produce a synthesis of methacryloyl mucin single-network (SN) hydrogels and their double-cross-linked-network (DCN) counterparts. Following the synthesis of the mucin methacryloyl derivative, various SN hydrogels are prepared through the photopolymerization of methacrylate bonds, using reaction media with different pH values. The SN hydrogels are converted into DCN systems via supplementary cross-linking in tannic acid aqueous solution. The chemical modification of mucin is described, and the obtained product is characterized; the structural modification of mucin is assessed through FTIR spectroscopy, and the circular dichroism and the isoelectric point of methacryloyl mucin is evaluated. The affinity for aqueous media of both SN and DCN hydrogels is estimated, and the mechanical properties of the systems are assessed, both at macroscale through uniaxial compression and rheology tests and also at microscale through nanoindentation tests.

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