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Jerry Ray Dias 《Molecular physics》2020,118(12)
Cycloparaphenylene ([r]CPP) and cyclacene ([r]CA) series are models for short carbon nanotubes. It is shown that armchair edges in model cycloparaphenylenes possess greater aromaticity and cyclic conjugation than do zigzag edges in model cyclacenes. According to Aihara’s bond resonance energy (BRE) and Bosanac and Gutman energy effect (ef) measurements, cycloparaphenylenes are twice as aromatic as cyclacenes. The general solution of all eigenvalues of all members of the cycloparaphenylene series is given. The origin of the recurrence of some eigenvalues are determined. 相似文献
3.
Seema Yadav Sriparna Ray Ajeet Singh Shaikh M. Mobin Tapta Kanchan Roy Chandrakanta Dash 《应用有机金属化学》2020,34(11):e5942
Dinuclear gold(I)-N-heterocyclic carbene complexes were developed for the hydrohydrazidation of terminal alkynes. The gold(I)-N-heterocyclic carbene complexes 2a-2b were synthesized in good yields from silver complexes synthesized in situ, which in turn were obtained from the corresponding imidazolium salts with Ag2O in dichloromethane as a solvent. The new air-stable gold(I)-NHC complexes, 2a - 2b, were characterized using NMR spectroscopy, elemental analysis, infrared, and mass spectroscopy studies. The gold(I) complex 2a was characterized using X-ray crystallography. Bis-N-heterocyclic carbene–based gold(I) complexes 2a - 2b exhibited excellent catalytic activities for hydrohydrazidation of terminal alkynes yielding acylhydrazone derivatives. The working catalytic system can be used in gram-scale synthesis. In addition, the catalytic reaction mechanism of the hydrohydrazidation of terminal alkynes by gold(I)-NHC complex was studied in detail using density functional theory. 相似文献
4.
Dr. A. Nijamudheen Prof. Dr. Ayan Datta 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(7):1442-1487
Transition-metal-catalyzed cross-coupling reactions are central to many organic synthesis methodologies. Traditionally, Pd, Ni, Cu, and Fe catalysts are used to promote these reactions. Recently, many studies have showed that both homogeneous and heterogeneous Au catalysts can be used for activating selective cross-coupling reactions. Here, an overview of the past studies, current trends, and future directions in the field of gold-catalyzed coupling reactions is presented. Design strategies to accomplish selective homocoupling and cross-coupling reactions under both homogeneous and heterogeneous conditions, computational and experimental mechanistic studies, and their applications in diverse fields are critically reviewed. Specific topics covered are: oxidant-assisted and oxidant-free reactions; strain-assisted reactions; dual Au and photoredox catalysis; bimetallic synergistic reactions; mechanisms of reductive elimination processes; enzyme-mimicking Au chemistry; cluster and surface reactions; and plasmonic catalysis. In the relevant sections, theoretical and computational studies of AuI/AuIII chemistry are discussed and the predictions from the calculations are compared with the experimental observations to derive useful design strategies. 相似文献
5.
Rajan Kumar Subir Kumar Ray Dr. Saikat Mukherjee Sudipta Saha Dr. Arijit Bag Prof. Dr. Pradip Kr. Ghorai Prof. Dr. Nirmalya Ghosh Prof. Dr. Raja Shunmugam 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(59):13514-13522
The development of organic photoluminescent materials, which show promising roles as catalysts, sensors, organic light-emitting diodes, logic gates, etc., is a major demand and challenge for the global scientific community. In this context, a photoclick polymerization method is adopted for the growth of a unique photoluminescent three-dimensional (3D) polymer film, E, as a model system that shows emission tunability over the range 350–650 nm against the excitation range 295–425 nm. The DFT analysis of energy calculations and π-stacking supports the spectroscopic observations for the material exhibiting a broad range of emission owing to newly formed chromophoric units within the film. Full polarization spectroscopic Mueller matrix studies were employed to extract and quantify the molecular orientational order of both the ground (excitation) and excited (emission) state anisotropies through a set of newly defined parameters, namely the fluorescence diattenuation and fluorescence polarizance. The information contained in the recorded fluorescence Mueller matrix of the organic polymer material provided a useful way to control the spectral intensity of emission by using pre- and post-selection of polarization states. The observation was based on the assumption that the longer lifetime of the excited dipolar orientation is attributed to the compactness of the film. 相似文献
6.
Structural Chemistry - A systematic investigation has been carried out to assess the performance of various exchange–correlation energy density functionals coupled with various basis sets to... 相似文献
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A new method for exact solutions of variant types of time‐fractional Korteweg‐de Vries equations in shallow water waves 下载免费PDF全文
The current article devoted on the new method for finding the exact solutions of some time‐fractional Korteweg–de Vries (KdV) type equations appearing in shallow water waves. We employ the new method here for time‐fractional equations viz. time‐fractional KdV‐Burgers and KdV‐mKdV equations for finding the exact solutions. We use here the fractional complex transform accompanied by properties of local fractional calculus for reduction of fractional partial differential equations to ordinary differential equations. The obtained results are demonstrated by graphs for the new solutions. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
9.
The transport dynamics in complex systems governing by anomalous diffusion modelled with Riesz fractional partial differential equations 下载免费PDF全文
Santanu Saha Ray 《Mathematical Methods in the Applied Sciences》2017,40(5):1637-1648
In this paper, numerical solutions of fractional Fokker–Planck equations with Riesz space fractional derivatives have been developed. Here, the fractional Fokker–Planck equations have been considered in a finite domain. In order to deal with the Riesz fractional derivative operator, shifted Grünwald approximation and fractional centred difference approaches have been used. The explicit finite difference method and Crank–Nicolson implicit method have been applied to obtain the numerical solutions of fractional diffusion equation and fractional Fokker–Planck equations, respectively. Numerical results are presented to demonstrate the accuracy and effectiveness of the proposed numerical solution techniques. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
10.
Beatrice Battistella Dr. Thomas Lohmiller Dr. Beatrice Cula Prof. Dr. Peter Hildebrandt Dr. Uwe Kuhlmann Prof. Dr. Holger Dau Dr. Stefan Mebs Prof. Dr. Kallol Ray 《Angewandte Chemie (International ed. in English)》2023,62(12):e202217076
In class Ib ribonucleotide reductases (RNRs) a dimanganese(II) cluster activates superoxide (O2⋅−) rather than dioxygen (O2), to access a high valent MnIII−O2−MnIV species, responsible for the oxidation of tyrosine to tyrosyl radical. In a biomimetic approach, we report the synthesis of a thiolate-bound dimanganese complex [MnII2(BPMT)(OAc)2](ClO)4 (BPMT=(2,6-bis{[bis(2-pyridylmethyl)amino]methyl}-4-methylthiophenolate) ( 1 ) and its reaction with O2⋅− to form a [(BPMT)MnO2Mn]2+ complex 2 . Resonance Raman investigation revealed the presence of an O−O bond in 2 , while EPR analysis displayed a 16-line St=1/2 signal at g=2 typically associated with a MnIIIMnIV core, as detected in class Ib RNRs. Unlike all other previously reported Mn−O2−Mn complexes, generated by O2⋅− activation at Mn2 centers, 2 proved to be a capable electrophilic oxidant in aldehyde deformylation and phenol oxidation reactions, rendering it one of the best structural and functional models for class Ib RNRs. 相似文献