Energy contribution of heterocyclic sulfur and a disulfide bond in solid and gaseous phase

Structural Chemistry - In the present work, the energy contribution of the sulfur atom in a heterocycle and in a disulfide bond in solid and gas phases was calculated. To achieve this goal,...     

Synthesis,Molecular Docking,and Hemorheological Activity of New 4-(Thien-2-yl)-3-aminopyridine-2(1H)-one Derivatives

Russian Journal of General Chemistry - On the basis of 4-(thien-2-yl)-3-aminopyridine-2(1H)-one, the corresponding chloroacetamide and condensed 1H-pyrido[2,3-b][1,4]oxazine-2(3H)-one were...     

Solvent Influence on Absorption Spectra and Tautomeric Equilibria of Symmetric Azomethine-Functionalized Derivatives: Structural Elucidation and Computational Studies

A new series of azomethine-functionalized compounds was synthesized from the condensation of 2-hydroxy-1,3-propanediamine and 2-thienylcarboxaldehydes in the presence of a drying agent. The derivatives were spectroscopically characterized by NMR, LC-MS, UV/Vis, IR and elemental analysis. Variable temperature ¹H-NMR (−60 to +60 °C) was performed to investigate the effect of solvent polarity; the capability of solvent to form H-bond was found to dramatically influencing the tautomerization process of the desired structures. The calculated thermochemical parameters (ΔH₂₉₈, ΔG₂₉₈ and ΔS₂₉₈) at DFT and MP2 levels of theory explained that 3 b exists in equilibrium with two tautomers. The basis of the electronic absorptions was pursued through Time-Dependent Density-Functional Theory (TD-DFT). Analysis of the structural surfaces was inspected and the molecular electrostatic potential (MEP) demonstrated that the three functionalized compounds were relatively analogous in the electronic distributions. Furthermore, the electrophilic and nucleophilic centers lying on the molecular surfaces were probably playing a key-role in stabilizing the compounds through the nonclassical C−H⋅⋅⋅π interactions and hydrogen bonding. The impact of solvent polarity on absorption spectra were investigated via solvatochromic shifts. For instance, compound 3 c displayed a gradual shift of the maximum absorption to the red area when the solvent polarity was increased, recording a 21 nm of bathochromic shift. In contrast, no significant solvent-effect on 3 a and 3 b was observed. The solvation relation was pursued between Gutmann's donicity numbers the experimental λ_max; exhibited almost positive linear performance with a minor oscillation, that ascribe to the possible weak interface between the molecules of solute and designated solvents. The bandgap energy of all products were assessed experimentally using optical absorption spectra following Tauc approach, giving −4.050 ( 3 a ), −3.900 ( 3 b ) and −3.210 ( 3 c ) eV. However, the ΔE were computationally figured out from TD-DFT simulation to be −4.258 ( 3 a ), −4.022 ( 3 b ) and −3.390 ( 3 c ) eV.     

Circularly polarized luminescence based on small organic fluorophores

Circularly polarized luminescence (CPL) has attracted attention as a next-generation light signal because of its carrying more information compared with normal and linearly polarized lights as well as its potential wide application in information fields. Recently, much attention has been paid to small organic molecules-based CPL emitters because of easy synthesis, fine structural modification at molecular level, and tunable wide range emission wavelength. This review highlights the development of small organic molecules-based CPL emitters in the past 5 years (2017–2021). The progress suggests that small organic molecules-based CPL emitters provide a simple and efficient way to generate CPL.     

In-situ cation exchange enhances room temperature phosphorescence of a family of metal-organic frameworks

The rational designability and chemical tunability of metal-organic frameworks(MOFs)are enabling tributes to efficaciously enhance their room temperature phosphorescence(RTP)performance.A family of stable anionic MOFs,[Zn₂(4,5-ImDC)₂]M₂(NKU-132,M=(CH₃)₂NH₂or(CH₂CH₃)₂NH₂),featuring significant RTP have been synthesized.By rational cation selection and in-situ replacement from dimethylammonium to diethylammonium,the phosphorescence lifetime is increased from 30.88 to126.3 ms,along with less sensitivity to air.This work provides an anti-quenching and lifetime tuning example for RTP-MOFmaterials via facile host-guest chemistry.     

Separation,Preconcentration, and Determination of Lead,Cadmium, and Iron Using Cloud Point Extraction with Flame Atomic Absorption Spectrometry

Journal of Applied Spectroscopy - The concentration of heavy metals in drinking water is an important standard for water quality evaluation and water pipeline corrosion detection. This research...     

Shock waves in gas flows with nanoparticles

Journal of Thermal Analysis and Calorimetry - The paper focuses on the analytical analysis of the propagation of a normal shock wave in an adiabatic gas flow with nanoparticles. A modified...     

Inherent electrochemical activity of TiO2 (anatase,rutile) enhances the charge capacity of cathodes of lithium-sulfur batteries

Journal of Solid State Electrochemistry - The addition of nanocrystalline titanium dioxide (P90) to a cathode of Li/S cell enhances its voltammetric charge capacity by 19%, from which only a small...     

Nonseparating Independent Sets and Maximum Genus of Graphs

Acta Mathematicae Applicatae Sinica, English Series - A subset I of vertices of an undirected connected graph G is a nonseparating independent set (NSIS) if no two vertices of I are adjacent and G...     

Evolutionary neighborhood discovery algorithm for agricultural routing planning in multiple fields

Annals of Operations Research - In recent years, operations research in agriculture has improved the harvested yield, reduced the cost and time required for field operations, and maintained...