Triggering the approach of an arene or heteroarene towards an aldehyde via Lewis acid–aldehyde communication

2016 ◽  
Vol 14 (10) ◽  
pp. 2854-2865 ◽  
Author(s):  
Sanjay Pratihar
Keyword(s):  
Lewis Acid ◽  
Computational Study ◽  
Alcohol Formation

A combined experimental/computational study of the Lewis acid promoted hydroxyalkylation reaction involving aldehyde and arene/heteroarene reveals a mechanism in which the rate determining aldehyde to alcohol formation involves a transfer of hydrogen and the breaking of the C–H bond and formation of C–C and O–H bonds.

Lewis Acid Behavior of SF4: Synthesis, Characterization, and Computational Study of Adducts of SF4with Pyridine and Pyridine Derivatives

2015 ◽  
Vol 21 (16) ◽  
pp. 6247-6256 ◽  
Author(s):  
Praveen Chaudhary ◽  
James T. Goettel ◽  
Hélène P. A. Mercier ◽  
Shahin Sowlati-Hashjin ◽  
Paul Hazendonk ◽  
...  
Keyword(s):  
Lewis Acid ◽  
Computational Study ◽  
Pyridine Derivatives

Mechanistic insights into the full hydrogenation of 2,6-substituted pyridine catalyzed by the Lewis acid C6F5(CH2)2B(C6F5)2

2015 ◽  
Vol 44 (19) ◽  
pp. 9200-9208 ◽  
Author(s):  
Jiyang Zhao ◽  
Guoqiang Wang ◽  
Shuhua Li
Keyword(s):  
Lewis Acid ◽  
Computational Study ◽  
Ion Pair

A computational study indicates that the pyridinium hydridoborate ion pair is the key intermediate for the full hydrogenation of 2,6-substituted pyridine catalyzed by the Lewis acid C6F5(CH2)2B(C6F5)2.

A computational study on the reaction mechanisms of N-formylation of amines under a Lewis acid catalysis

2010 ◽  
Vol 951 (1-3) ◽  
pp. 89-92 ◽  
Author(s):  
Donghui Wei ◽  
Chengxing Cui ◽  
Zhibo Qu ◽  
Yanyan Zhu ◽  
Mingsheng Tang
Keyword(s):  
Lewis Acid ◽  
Reaction Mechanisms ◽  
Acid Catalysis ◽  
Computational Study ◽  
Lewis Acid Catalysis

Stereochemical Aspects of Aldehyde Additions to Cyclohex-2-Enylstannanes

1985 ◽  
Vol 38 (12) ◽  
pp. 1767 ◽  
Author(s):  
D Young ◽  
W Kitching
Keyword(s):  
Lewis Acid ◽  
Boron Trifluoride ◽  
Boron Trifluoride Etherate ◽  
Alcohol Formation ◽  
Acid Adduct

Cyclohex-2-enylation of aldehydes, mediated with boron trifluoride etherate, involves γ-equatorial approach of the presumed aldehyde-Lewis acid adduct (RCHO-BF3), irrespective of starting stannane stereochemistry. Marginal threo selectivity characterizes homoallyl alcohol formation from benzaldehyde, whereas alkanals react with high erythro selectivity, so that 1-(1′-hydroxyalkyl)cyclohex-2-enes in this diastereomeric form are available based on allyltin chemistry.

Distribution of Al and adsorption of NH3 and pyridine in ZSM-12: a computational study

2013 ◽  
Vol 91 (10) ◽  
pp. 925-934 ◽  
Author(s):  
Gang Feng ◽  
Ying-Ying Lian ◽  
Deqin Yang ◽  
Jianwen Liu ◽  
Dejin Kong
Keyword(s):  
Density Functional Theory ◽  
Lewis Acid ◽  
Density Functional ◽  
Computational Study ◽  
Energy Difference ◽  
Acid Sites ◽  
Main Channel ◽  
Lewis Acid Sites ◽  
Small Energy ◽  
Functional Theory

The distribution of Al and the adsorption of NH3 and pyridine in both Na-form and H-form ZSM-12 were investigated using dispersion-corrected density functional theory. It was found that the energy differences for Al atoms in the different T sites of ZSM-12 (both H form and Na form) were less than 0.3 eV, which indicates that the Al atoms could distribute in all kinds of T sites in ZSM-12. In addition, the small energy difference indicates that both H and Na atoms could stay in either the small cage or the main channel of ZSM-12. The adsorption of NH3 and pyridine on NaZSM-12 is weak, while the adsorption of NH3 and pyridine on HZSM-12 is strong, as they could form NH4+ and NC5H6+ species in the presence of protons. Both NH3 and pyridine could adsorb on the Lewis Al3+ sites in HZSM-12, while the adsorption of NH3 and pyridine on the Lewis acid sites are less stable than on the Brønsted acid sites of ZSM-12.

scholarly journals Computational study of phenyliodine diacetate intermediates during Lewis acid activation with TMSOTf

ARKIVOC ◽  
2021 ◽  
Vol 2020 (4) ◽  
pp. 59-66
Author(s):  
Taro Jones ◽  
Jennifer Noorollah ◽  
Nirvanie Singh ◽  
Nicholas R. Spatola ◽  
Andrew Zhang ◽  
...  
Keyword(s):  
Lewis Acid ◽  
Computational Study ◽  
Acid Activation
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