Barothermal Diels-Alder functionalization of multi-walled carbon nanotubes

Abstract

Multi-walled carbon nanotubes (MWCNTs) have an ordered geometric structure, large specific surface area, prominent electrical conductivity, and unique mechanical properties. They are nontoxic and can be used in biomedicine. Physical and surface chemical characteristics of MWCNTs should be tuned to that required to improve certain properties and obtain a variety of functional materials. We modified the MWNTs by using the barothermal Diels-Alder reaction with dienophiles, p-benzoquinone, fumaronitrile, and maleimide, to address this issue. The prepared MWCNTs were studied by SEM-EDX, nitrogen adsorption porometry, ATR FTIR, and thermal analysis. Results showed that both separate and conjugated C?=?C bonds at the edge and outer/inner surface of walls could react with dienophiles. The grafted groups are separated by the temperature on weak (low-temperature) and strong (high-temperature) chemisorbed forms; they are detached at temperatures below and above 350?°C, correspondingly. Thermal analysis shows that up to 5% of the carbon atoms are involved in the [4?+?2] cycloaddition. The high-temperature forms of the grafted groups under extreme heating can be involved in the retro-Diels-Alder reaction that breaks six-membered rings, producing a dienophile.     

Virtual Screening in Search for a Chemical Probe for Angiotensin-Converting Enzyme 2 (ACE2)

We elaborate new models for ACE and ACE2 receptors with an excellent prediction power compared to previous models. We propose promising workflows for working with huge compound collections, thereby enabling us to discover optimized protocols for virtual screening management. The efficacy of elaborated roadmaps is demonstrated through the cost-effective molecular docking of 1.4 billion compounds. Savings of up to 10-fold in CPU time are demonstrated. These developments allowed us to evaluate ACE2/ACE selectivity in silico, which is a crucial checkpoint for developing chemical probes for ACE2.     

Numerical simulation of wind turbine rotors aerodynamics

The report covers the typical aspects of numerical simulation of aerodynamics and dynamics of wind turbines rotors such as selection of initial mathematical model and model of turbulence, selection of the numerical method, verification and testing of developed CFD codes, post-processing and visualization of obtained results. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Tris(2,2′-bipyridyl)ruthenium(II) electrochemiluminescent determination of ethyl formate

Analytical and Bioanalytical Chemistry - Ethyl formate is extensively used as food flavor, fungicide, and larvicide. It naturally exists in coffee, fruits, honey, brandy, and rum as well as dust...     

Electronic Structures and Chiroptical Properties of Post‐functionalized Helicene Quinones

The synthesis of redox‐active p‐ and o‐quinones 2‐phenylamino‐4‐phenylimino[6]helicene‐1‐one 1 , 2‐phenylamino[6]‐helicene‐1,4‐dione 2 , and 4‐phenyl[6]helicene‐1,2‐dione 3 in their enantiopure forms by post‐functionalization of (P)‐ and (M)‐1,2‐dimethoxy[6]helicene is presented. Structural characterization in solution and in the solid state was accomplished by 2D NMR spectroscopy methods and X‐ray diffraction analysis, respectively. Interpretation of electrochemical redox data was accompanied by a detailed orbital picture, derived from DFT calculations. The electronic structures of compounds 1 – 3 were investigated by UV/Vis and electronic circular dichroism (ECD) spectroscopy, complemented by TD‐DFT calculations. Quinones 1 – 3 were chemically reduced to study the EPR signatures of their respective radical anions. DFT methods were used for the atom assignment of the hyperfine coupling constants. The results are discussed within the context of electrochromic chiral switches and molecular recognition.