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31.
HZSM‐5‐supported Brönsted and Lewis acidic ionic solid 1,3‐disulfoimidazolium chlorozincate materials ([dsim]2[ZnCl4]@HZSM‐5) were synthesized with various ratios (3, 6, 9, 17 and 50% w/w). The heterogeneous materials were characterized via a variety of spectroscopic techniques. Dual acidity of these materials was determined using specified techniques. These acidic solids were examined as stable heterogeneous catalysts for the Fischer indole reaction of equimolar amounts of phenylhydrazine hydrochloride and various aliphatic or aromatic ketones at 80–90°C in neat condition to produce substituted indole derivatives. The efficient 17% ionic salt‐loaded HZSM‐5 composite was easily reused for ten consecutive cycles with a slight loss of its activity. The recycled catalyst was further analysed using powder X‐ray diffraction and inductively coupled plasma optical emission spectrometric techniques. 相似文献
32.
33.
Subhrakant Jena Kiran Devi Tulsiyan Dr. Rajiv K. Kar Dr. Hemanta K. Kisan Dr. Himansu S. Biswal 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(13):4373-4383
Designing a potential protein–ligand pair is pivotal, not only to track the protein structure dynamics, but also to assist in an atomistic understanding of drug delivery. Herein, the potential of a small model thioamide probe being used to study albumin proteins is reported. By monitoring the Förster resonance energy transfer (FRET) dynamics with the help of fluorescence spectroscopic techniques, a twofold enhancement in the FRET efficiency of 2-thiopyridone (2TPY), relative to that of its amide analogue, is observed. Molecular dynamics simulations depict the relative position of the free energy minimum to be quite stable in the case of 2TPY through noncovalent interactions with sulfur, which help to enhance the FRET efficiency. Finally, its application is shown by pairing thiouracils with protein. It is found that the site-selective sulfur atom substitution approach and noncovalent interactions with sulfur can substantially enhance the FRET efficiency, which could be a potential avenue to explore in the design of FRET probes to study the structure and dynamics of biomolecules. 相似文献
34.
Accurate determination of both fundamental and optical gap is necessary for designing molecules relevant for organic photovoltaics. Here, we study how range-separated density functionals reproduce frontier orbital energies, HOMO (highest occupied molecular orbital)–LUMO (lowest unoccupied molecular orbital) gaps, and optical gaps for molecules relevant for organic photovoltaics. In this study, we consider 12 different range-separated density functional for computing HOMO energy, HOMO–LUMO gap, and optical gap which are compared with available experimental and reported GW values. We found that the reproduction of desired photovoltaic properties primarily depend on range separation parameter. Moreover, the tested functionals are comparable with OT-BNL functional. 相似文献
35.
Hua‐Wei Li Sabyasachi Kar Pinghui Jiang 《International journal of quantum chemistry》2013,113(10):1493-1497
The effects of Debye plasma on the frequency‐dependent polarizabilities of Li and Na atoms are investigated using symplectic algorithm within the framework of the pseudostate summation technique. Dynamic dipole polarizabilities of Li (2s 2S) and Na(3s 2S) as functions of scaled number density of the plasma electrons for arbitrary plasma temperature are presented. Screening effects on the resonance frequencies are also presented. In free‐atomic cases, our calculated results are comparable with the reported theoretical and experimental predictions. © 2012 Wiley Periodicals, Inc. 相似文献
36.
This article describes a nutrient‐phytoplankton‐zooplankton system with nutrient recycling in the presence of toxicity. We have studied the dynamical behavior of the system with delayed nutrient recycling in the first part of the article. Uniform persistent of the system is examined. In the second part of the article, we have incorporated diffusion of the plankton population to the system and dynamical behavior of the system is analyzed with instantaneous nutrient recycling. The condition of the diffusion driven instability is obtained. The conditions for the occurrence of Hopf and Turing bifurcation critical line in a spatial domain are derived. Variation of the system with small periodicity of diffusive coefficient has been studied. Stability condition of the plankton system subject to the periodic diffusion coefficient of the zooplankton is derived. It is observed that nutrient‐phytoplankton‐zooplankton interactions are very complex and situation specific. Moreover, we have obtained different exciting results, ranging from stable situation to cyclic oscillatory behavior may occur under different favorable conditions, which may give some insights for predictive management. © 2014 Wiley Periodicals, Inc. Complexity 21: 229–241, 2015 相似文献
37.
Ojah Namita Thakur Susmita Gogoi Dolly Ahmed Gazi Ameen Mandal Manabendra Doley Robin Choudhury Arup Jyoti 《Plasma Chemistry and Plasma Processing》2022,42(1):147-162
Plasma Chemistry and Plasma Processing - This work reports an investigation of the discharge characteristics of atmospheric dielectric barrier discharge (DBD) plasma in terms of I-V curves and... 相似文献
38.
Dr. Arijit Singha Hazari Shubhadeep Chandra Prof. Sanjib Kar Prof. Dr. Biprajit Sarkar 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(24):e202104550
Metal complexes of multi-porphyrins and multi-corroles are unique systems that display a host of extremely interesting properties. Availability of free meso and β positions allow formation of different types of directly linked bis-porphyrins giving rise to intriguing optical and electronic properties. While the fields of metalloporphyrin and corroles monomer have seen exponential growth in the last decades, the chemistry of metal complexes of bis-porphyrins and bis-corroles remain rather underexplored. Therefore, the impact of covalent linkages on the optical, electronic, (spectro)electrochemical, magnetic and electrocatalytic activities of metal complexes of bis-porphyrins and -corroles has been summarized in this review article. This article shows that despite the (still) somewhat difficult synthetic access to these molecules, their extremely exciting properties do make a strong case for pursuing research on these classes of compounds. 相似文献
39.
Structural Chemistry - Calix[4]arenes are the most renowned and widely studied calix[n]arenes, which are established to have quite a few biological (e.g., antibacterial, antifungal, antioxidant,... 相似文献
40.
We have studied the role of defects on the magnetic properties of carbon materials using first-principles density functional methods. We show that, while the total magnetization decreases both for diamond and graphite with increase in vacancy density, the magnetization decreases more rapidly for graphitic structures. The presence of nitrogen nearby a vacancy is shown to produce larger macroscopic magnetic signals as compared to a standalone carbon vacancy. The results indicate the possibility of tuning magnetization in carbon by controlled defect generation and doping. 相似文献