scholarly journals Mechanism and rate constant of proline-catalysed asymmetric aldol reaction of acetone and p-nitrobenzaldehyde in solution medium: Density-functional theory computation

2018 ◽  
Vol 12 ◽  
pp. 11-19 ◽  
Author(s):  
Usman I. Tafida ◽  
Adamu Uzairu ◽  
Stephen E. Abechi
Keyword(s):  
Density Functional Theory ◽  
Rate Constant ◽  
Density Functional ◽  
Aldol Reaction ◽  
Medium Density ◽  
Functional Theory ◽  
Asymmetric Aldol ◽  
Asymmetric Aldol Reaction ◽  
Density Functional Theory Computation

scholarly journals Tripeptide-Catalyzed Asymmetric Aldol Reaction Between α-ketoesters and Acetone Under Acidic Cocatalyst-Free Conditions

Catalysts ◽  
2019 ◽  
Vol 9 (6) ◽  
pp. 514 ◽  
Author(s):  
Kazumasa Kon ◽  
Hiromu Takai ◽  
Yoshihito Kohari ◽  
Miki Murata
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Aldol Reaction ◽  
Functional Theory ◽  
Asymmetric Aldol ◽  
Butyl Group ◽  
Tert Butyl Group ◽  
Asymmetric Aldol Reaction ◽  
Catalyzed Reactions

Here, we report the tripeptide-catalyzed asymmetric aldol reaction between α-ketoesters and acetone under acidic cocatalysts-free conditions. H-Pro-Tle-Gly-OH 3g-catalyzed reactions between α-ketoesters and acetone resulted in up to 95% yield and 88% ee. Analysis of the transition state using density functional theory (DFT) calculations revealed that the tert-butyl group in 3g played an important role in enantioselectivity.

scholarly journals A computational study of the fluctional behaviour of group 14 substituted ortho-semiquinone radicals

2011 ◽  
Vol 89 (2) ◽  
pp. 235-240 ◽  
Author(s):  
K. U. Ingold ◽  
Gino A. DiLabio
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Rate Constant ◽  
Density Functional ◽  
Computational Study ◽  
Group 14 ◽  
Functional Theory ◽  
Semiquinone Radicals ◽  
Experimental Values ◽  
Good Agreement

The dynamics of the 1,4-migration of some O-substituted 3,5-di-tert-butyl-ortho-semiquinone radicals have been calculated by density-functional theory (DFT). There is very good agreement in the rate constant and Arrhenius parameters between these calculations and experimental values for migration of H, D, and the Me3Si group. For the Me3Sn group, the calculations indicate an incredibly fast migration (k293K = 2.0 × 1012 s–1), a result that is consistent with experimental data (k293K > 109 s–1). Other O-substituents examined by DFT and compared with experimental data were H3C and Me2ClSn.

Density functional theory study of the mechanism of a dipeptide-catalyzed intermolecular aldol reaction—the effects of steric repulsion interactions on stereoselectivity

RSC Advances ◽  
2016 ◽  
Vol 6 (24) ◽  
pp. 19742-19750 ◽  
Author(s):  
Xiaofei Zhang ◽  
Min Pu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Aldol Reaction ◽  
Steric Repulsion ◽  
Density Functional Theory Study ◽  
Functional Theory

The mechanism of a dipeptide-catalyzed intermolecular aldol reaction was investigated using different calculated methods of DFT that few researches were concerned with and the detailed variations in the entire path were studied.

Structures and energies of Cu clusters on Fe and Fe3C surfaces from density functional theory computation

2014 ◽  
Vol 16 (48) ◽  
pp. 26997-27011 ◽  
Author(s):  
Xinxin Tian ◽  
Tao Wang ◽  
Yong Yang ◽  
Yong-Wang Li ◽  
Jianguo Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Density Functional Theory Computation

Coverage and surface dependent adsorption configurations of Cun clusters on the Fe and Fe3C surfaces.

scholarly journals New carbon allotropes with metallic conducting properties: a first-principles prediction

RSC Advances ◽  
2017 ◽  
Vol 7 (28) ◽  
pp. 17417-17426 ◽  
Author(s):  
Xinyu Fan ◽  
Jiao Li ◽  
Gang Chen
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Global Minimum ◽  
Functional Theory ◽  
Carbon Allotropes ◽  
Density Functional Theory Computation ◽  
Structural Search

Combining density functional theory computation and the global minimum structural search, we have found new α-, β-, and δ-phographene carbon allotropes.

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