Mechanistic Investigation of Rh(I)-Catalyzed Asymmetric Suzuki-Miyaura Coupling with Racemic Allyl Halides

2019 ◽  
Author(s):  
Lucy van Dijk ◽  
Ruchuta Ardkhean ◽  
Mireia Sidera ◽  
Sedef Karabiyikoglu ◽  
Özlem Sari ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Experimental Studies ◽  
Mechanistic Investigation ◽  
Allyl Halides

A mechanism for Rh(I)-catalyzed asymmetric Suzuki-Miyaura coupling with racemic allyl halides is proposed based on a combination of experimental studies and quantum chemical calculations. <br>

Mechanistic Investigation of Rh(I)-Catalyzed Asymmetric Suzuki-Miyaura Coupling with Racemic Allyl Halides

2020 ◽  
Author(s):  
Lucy van Dijk ◽  
Ruchuta Ardkhean ◽  
Mireia Sidera ◽  
Sedef Karabiyikoglu ◽  
Özlem Sari ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Experimental Studies ◽  
Mechanistic Investigation ◽  
Allyl Halides

A mechanism for Rh(I)-catalyzed asymmetric Suzuki-Miyaura coupling with racemic allyl halides is proposed based on a combination of experimental studies and quantum chemical calculations. <br>

scholarly journals Mechanistic Investigation of Rh(I)-Catalyzed Asymmetric Suzuki-Miyaura Coupling with Racemic Allyl Halides

2020 ◽  
Author(s):  
Lucy van Dijk ◽  
Ruchuta Ardkhean ◽  
Mireia Sidera ◽  
Sedef Karabiyikoglu ◽  
Özlem Sari ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Experimental Studies ◽  
Mechanistic Investigation ◽  
Allyl Halides

A mechanism for Rh(I)-catalyzed asymmetric Suzuki-Miyaura coupling with racemic allyl halides is proposed based on a combination of experimental studies and quantum chemical calculations. <br>

Theoretical and Experimental Studies of Third-Order Nonlinear Optical Susceptibilities of New p-N,N'-Diamethylaniline Tetrathiafulvalene Derivatives

2000 ◽  
Vol 660 ◽  
Author(s):  
B. Sahraoui ◽  
K.J. Pluciński ◽  
M. Makowaska-Janusik ◽  
I. V. Kityk ◽  
M. Salle ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Nonlinear Optical ◽  
Experimental Studies ◽  
Physical Nature ◽  
Four Wave Mixing ◽  
Wave Mixing ◽  
Electronic Contribution ◽  
Optical Nonlinearities ◽  
Third Order

ABSTRACTA study was made of third-order nonlinear optical susceptibilities of new tetrathiafulvalene (TTF) derivatives, using the degenerate four wave mixing (DFWM) method, as well as complex quantum chemical calculations. To understand the physical nature of the optical nonlinearities, we separated their electronic and nuclear contributions. We found that the electronic contribution to these nonlinearities predominated. Our investigations suggest that TTF may be a highly promising material for nonlinear optics (NLO).

scholarly journals Catalytic synthesis of 9-cis-retinoids: mechanistic insights

2019 ◽  
Vol 48 (28) ◽  
pp. 10581-10595 ◽  
Author(s):  
Shirin Kahremany ◽  
Adam Kubas ◽  
Gregory P. Tochtrop ◽  
Krzysztof Palczewski
Keyword(s):  
Microwave Irradiation ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Catalytic Synthesis ◽  
Coupled Cluster ◽  
Coupled Cluster Methods ◽  
Novel Approach ◽  
Mechanistic Investigation ◽  
Cluster Methods

Novel approach for the catalytic synthesis of 9-cis-retinoids using conventional heat and microwave irradiation, followed by mechanistic investigation using quantum chemical calculations at the level of coupled-cluster methods.

Computational studies on hydrates of alkaline-earth dications

1992 ◽  
Vol 70 (2) ◽  
pp. 589-595 ◽  
Author(s):  
Mariusz Klobukowski
Keyword(s):  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Alkaline Earth ◽  
Experimental Studies ◽  
Computational Studies ◽  
Bond Energies ◽  
Moller Plesset ◽  
Alkaline Earth Cations

SCF and Møller–Plesset calculations were done for the hydrated alkaline-earth ions in the gas phase. The systems studied were M2+(H2O)n, where M = Mg, Ca, and Sr, and n = 1,2,3,4, and 6. The successive ion–water bond energies were in the range anticipated on the basis of extrapolation of results from experimental studies on larger hydrates. Keywords: hydrates, alkaline-earth cations, quantum-chemical calculations.

Sign in / Sign up

Export Citation Format

Share Document