scholarly journals α-C–C agostic interactions and C–H bond activation in scandium cyclopropyl complexes

2020 ◽  
Vol 7 (24) ◽  
pp. 4822-4831
Author(s):  
Cheng Xu ◽  
Guangyu Li ◽  
Michel Etienne ◽  
Xuebing Leng ◽  
Yaofeng Chen
Keyword(s):  
Bond Activation ◽  
Solution Nmr ◽  
Theoretical Studies ◽  
First Time

Electron deficient scandium cyclopropyl complexes have been synthesized and fully characterized for the first time, and a combination of solid XRD, solution NMR and theoretical studies well demonstrated the α-C–C agostic interactions in the complexes.

scholarly journals HT-SuMD: Making Molecular Dynamics Simulations Suitable for Fragment-Based Screening. a Comparative Study with NMR

2020 ◽  
Author(s):  
Francesca Ferrari ◽  
Maicol Bissaro ◽  
Simone Fabbian ◽  
Jessica de Almeida Roger ◽  
Stefano Mammi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Solution Nmr ◽  
Protein Recognition ◽  
Fragment Screening ◽  
Fragment Library ◽  
Dynamics Simulations ◽  
A Prospective Study ◽  
First Time ◽  
Established Technique ◽  
State Of Art

<p>In this manuscript, for the first time, we presented a fragment library and we validated its performance by comparison with a well-established technique for fragment screening as solution NMR. We were able to screen 400 different fragments producing a total of 1200 independent fragment-protein recognition pathways. As far as we know, this represents the largest screening based on Molecular dynamics ever reported. Our simulations successfully detected the true binders in the library in a prospective study, showing a notable agreement with a state-of-art screening we performed by NMR on the same dataset.</p>

Theoretical Studies of the sp2versus sp3C−H Bond Activation Chemistry of 2-Picoline by (C5Me5)2An(CH3)2Complexes (An = Th, U)

2008 ◽  
Vol 27 (7) ◽  
pp. 1384-1392 ◽  
Author(s):  
Ping Yang ◽  
Ingolf Warnke ◽  
Richard L. Martin ◽  
P. Jeffrey Hay
Keyword(s):  
Bond Activation ◽  
Theoretical Studies

Interaction-determined sensitization photodegradation of dye complexes by boron nitride under visible light irradiation: experimental and theoretical studies

2020 ◽  
Vol 44 (22) ◽  
pp. 9238-9247
Author(s):  
Xin Ji ◽  
Yong Guo ◽  
Shugui Hua ◽  
Huiyan Li ◽  
Sunchen Zhang
Keyword(s):  
Boron Nitride ◽  
Visible Light ◽  
Band Gap ◽  
Visible Light Irradiation ◽  
Wide Band ◽  
Light Irradiation ◽  
Theoretical Studies ◽  
Wide Band Gap ◽  
First Time ◽  
Experimental And Theoretical Studies

In this paper, the sensitization photodegradation of single and mixed dyes by wide band gap boron nitride (BN, 3.94 eV) under visible light irradiation has been investigated for the first time.

Rhodium-catalysed synthesis of multi-substituted silylindenes from aryl alkynes and hydrosilanes via C–H bond activation

2015 ◽  
Vol 51 (36) ◽  
pp. 7685-7688 ◽  
Author(s):  
Shunsuke Sueki ◽  
Yoichiro Kuninobu
Keyword(s):  
Bond Activation ◽  
First Time ◽  
Aryl Alkynes

We successfully developed rhodium-catalysed synthesis of multi-substituted silylindenes from 2 equivalents of aryl alkynes and 1 equivalent of hydrosilanes in moderate to good yields via C–H bond activation for the first time.

Multi-wavelength Observations of Galactic Winds

1995 ◽  
Vol 12 (2) ◽  
pp. 190-196 ◽  
Author(s):  
J. Bland-Hawthorn
Keyword(s):  
High Redshift ◽  
Current Evidence ◽  
Theoretical Studies ◽  
Energy Bands ◽  
Normal Galaxies ◽  
Spatially Resolved ◽  
Galactic Winds ◽  
Multi Wavelength ◽  
First Time ◽  
Relativistic Particles

AbstractIt has long been suspected that winds of thermal and/or relativistic particles are a common feature of both active and normal galaxies. Galactic winds are likely to be an important mechanism, particularly at high redshift, by which energy and metals from galaxies are subsequently dumped into the intergalactic medium. Both observational and theoretical studies of wind processes remain in their infancy, largely because astrophysical winds are difficult to detect. Future satellite missions will make systematic surveys possible for the first time. In this review, we summarise the current evidence for galactic-scale winds, particularly in energy bands where the wind emission is spatially resolved. We also discuss observational limitations and problems of interpretation.

scholarly journals CRYSTAL LATTICE ROTATIONS DURING PLASTIC DEFORMATION OF TWO-DIMENSIONAL POLYCRYSTALLINE Al SAMPLES

2020 ◽  
pp. 56-59
Author(s):  
E.E. Badiyan ◽  
Ye.V. Ftomov ◽  
O.V. Shekhovtsov ◽  
A.G. Tonkopryad
Keyword(s):  
Crystal Lattice ◽  
Uniaxial Tension ◽  
Tensile Axis ◽  
Theoretical Studies ◽  
Two Dimensional ◽  
Slip Direction ◽  
Polycrystalline Aluminum ◽  
First Time ◽  
Fcc Structure

Theoretical studies of feasible rotations of the crystal lattice during the deformation of samples with an FCC structure under uniaxial tension are carried out. The results of the experimental determination of the magnitudes of these rotations for various grains of two-dimensional polycrystalline aluminum samples after their deformation by the same strain value are presented. For the first time, it has been theoretically shown and experimentally confirmed that under uniaxial tension of a specimen under the conditions of operation of only one slip system, regardless of the scheme of rotation, the magnitude of the rotation is determined only by the angle between the direction of the tensile axis and the slip direction before deformation of the specimen.

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