Seeking the Optimal Descriptor for SN2 Reactions through Statistical Analysis of Density Functional Theory Results

2021 ◽  
Author(s):  
Lucía Morán-González ◽  
Maria Besora ◽  
Feliu Maseras
Keyword(s):  
Density Functional Theory ◽  
Statistical Analysis ◽  
Density Functional ◽  
Functional Theory ◽  
Sn2 Reactions ◽  
Optimal Descriptor

A reaction density functional theory study of the solvent effect in prototype SN2 reactions in aqueous solution

2019 ◽  
Vol 21 (45) ◽  
pp. 24876-24883 ◽  
Author(s):  
Cheng Cai ◽  
Weiqiang Tang ◽  
Chongzhi Qiao ◽  
Peng Jiang ◽  
Changjie Lu ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Free Energy ◽  
Solvent Effect ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Sn2 Reactions ◽  
Energy Profiles ◽  
Free Energy Profiles

Reaction density functional theory (RxDFT), combining quantum DFT with classical DFT, has been employed to investigate the solvent effect and free energy profiles of SN2 reactions in aqueous solution.

Assessment of Density Functional Theory for Model SN2 Reactions:  CH3X + F-(X = F, Cl, CN, OH, SH, NH2, PH2)

2001 ◽  
Vol 105 (50) ◽  
pp. 11327-11346 ◽  
Author(s):  
Jason M. Gonzales ◽  
R. Sidney Cox ◽  
Shawn T. Brown ◽  
Wesley D. Allen ◽  
Henry F. Schaefer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Sn2 Reactions

The performance of B3-LYP density functional theory in describing SN2 reactions at saturated carbon

1996 ◽  
Vol 260 (5-6) ◽  
pp. 558-564 ◽  
Author(s):  
Mikhail N. Glukhovtsev ◽  
Robert D. Bach ◽  
Addy Pross ◽  
Leo Radom
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Sn2 Reactions

scholarly journals The Assignment of the Absolute Configuration of Non-Cyclic Sesquiterpenes by Vibrational and Electronic Circular Dichroism: The Example of Chiliadenus lopadusanus Metabolites

Biomolecules ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 1902
Author(s):  
Giuseppe Mazzeo ◽  
Alessio Cimmino ◽  
Giovanna Longhi ◽  
Marco Masi ◽  
Antonio Evidente ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Statistical Analysis ◽  
Absolute Configuration ◽  
Density Functional ◽  
Human Pathogens ◽  
Functional Theory ◽  
Electronic Circular Dichroism ◽  
The Absolute ◽  
Circular Dichroïsm

9-Hydroxynerolidol, 9-oxonerolidol, and chiliadenol B are three farnesane-type sesquiterpenoids isolated from Chiliadenus lopadusanus that have shown an interesting activity against human pathogens as Gram+ and Gram− bacteria resistant to antibiotics. However, the absolute configuration (AC) of these interesting sesquiterpenes has not been assigned so far. Vibrational and electronic circular dichroism spectra have been recorded and correlations are pointed out for the three compounds. Density functional theory (DFT) calculations are used in conjunction with Mosher’s method of investigation to assign AC. Statistical analysis is considered to quantitatively define the choice of AC from VCD spectra.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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