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Design, Synthesis, Drug-Likeness and In Silico Prediction of Polycyclic Aromatic Schiff base Tethered Organosilatranes
The present article includes the generation of aromatic Schiff base tethered organosilatranes via two step synthetic pathways starting from...
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Synthesis, characterization, antioxidant activities and DFT calculations of 2,4-bis (2-hydroxy-3-methoxy benzaldehyde) diiminotoluene Schiff base
2,4-Bis (2-hydroxy-3-methoxybenzaldehyde) diiminotoluene Schiff base (SB) derived from 2,4-diaminotoluene and 2-hydroxy-3-methoxybenzaldehyde was...
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Characterization and Structure of Trans, Trans, Trans-1,3,5,7-Tetrakis(3ʹ,3ʹ,3ʹ-Trifluoropropyl)-1,3,5,7-Tetramethylcyclotetrasiloxane, and Structure of Trans-1,3,5-(3ʹ,3ʹ,3ʹ-Trifluoropropyl)-1,3,5-Trimethylcyclotrisiloxane
One of four possible stereoisomers of a methyl(trifluoropropyl)siloxane cyclic tetramer was isolated from low molecular weight volatiles, formed in a...
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Structure-aromaticity-spectroscopy relationship in conjugated polymers
In this study, an effort has been made to analyze the aromaticity of oligomers of phenylenes and thiophenes, with the presence and absence of linkers...
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High-performance non-fullerene acceptor-analogues designed from dithienothiophen [3,2-b]-pyrrolobenzothiadiazole (TPBT) donor materials
ContextDensity functional theory (DFT) method was employed to investigate the electronic structure properties, excited state dynamics, charge...
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Probing the aromaticity of unsaturated N-heterocyclic carbenes and their heavy analogues with the EDDB criterion
Three series of N-heterocyclic carbene analogues including Arduengo-type systems (HCNBu t ) 2 E ( 1 ; E = C, Si, Ge, Sn), their benzannulated derivatives C 6 H...
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Catalytic asymmetric silicon-carbon bond-forming transformations based on Si-H functionalization
In view of the exciting advancement on silicon-carbon bond-forming transformations achieved in the past decade, this review intends to show a unified...
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Phenols/Al(C6F5)3 Initiation Systems for Cationic Polymerizations of Isobutylene
We report herein the cationic polymerization of isobutylene (IB) under mild conditions is realized with a new binary initiation system generated by...
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(2-Hydroxyphenyl)phosphonic acid: complexation with the copper(ii) cation, toxicity, and accumulation in HeLa cells
The copper( ii ) complex [Cu(H 2 L 1 ) 2 (H 2 O) 2 ] with (2-hydroxyphenyl)phosphonic acid (H 3 L 1 ) was synthesized. The composition and structure of the complex...
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Meaningless Fads, Meaningful Changes
Change or rather changes. Taken in isolation, a change may carry little meaning. Taken together, a few changes may point to a deeper significance, a...
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Single Site Catalyst for Partial Oxidation Reaction: TS-1 Case Study
We briefly underline the relevance of TS-1 catalyst for industrial applications in mild oxidation reactions using hydrogen peroxide as oxidant and...
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Theoretical study on cubane molecule and its reduced states (C8H8n; n = 0 and − 1 to − 4); a first principle DFT study
On the basis of the energy conversion and storage, importance of chemical energy and charge transport, the objective of this research is study on...
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Exploring bimodal HDPE synthesis using single- and dual-site metallocene catalysts: a comprehensive review of the Monte Carlo method and AI-based approaches
The alteration of the molecular weight distribution (MWD) in high-density polyethylenes (HDPEs) can effectively address processing challenges....
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Materials Chemistry of Group 13 Nitrides
The OMVPE process has been used to grow thin films of group 13 nitrides, namely GaN, InN, and AlN. In recent years there has been a great deal of...
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Recent Advances in Charge-Accelerated Aza-Claisen Rearrangements
Aza-Claisen rearrangements (3-aza-Cope rearrangements) have gained an increasing interest in synthetic organic chemistry. Originally, the...
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A Quest for (sila)0-4cyclopentasilylenes and their Arduengo Analogs by DFT
Following our interest in exotic silylenes, here we compare and contrast 20 novel five-membered cyclic silylenes, including saturated (sila) 0–4 ...
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Stereoselective synthesis of substituted 1,3-dienes from propargylic esters: electrophilic-metal or redox catalysis?
1,3-Diene architectures are not only widely present in natural products, pharmaceuticals, and functional organic materials but also serve as...
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Designing, Synthesis, and Applications of Covalent Organic Frameworks (COFs) for Diverse Organic Reactions
Covalent Organic Frameworks (COFs), a new emerging class of crystalline porous materials fabricated by connecting the organic building blocks with...
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LogP prediction performance with the SMD solvation model and the M06 density functional family for SAMPL6 blind prediction challenge molecules
This work presents a quantum mechanical model for predicting octanol-water partition coefficients of small protein-kinase inhibitor fragments as part...
