scholarly journals Prediction of Gas‐Phase Acidities of Strong Brønsted Acids by ONIOM Method

2021 ◽  
Author(s):  
Haruhiko Fukaya ◽  
Taizo Ono ◽  
Takaaki Sonoda ◽  
Masaaki Mishima
Author(s):  
Mohammed C. Al-Kinany ◽  
Saeed M. Alshihri ◽  
Saud A. Aldrees ◽  
Eyad A. Alghilan ◽  
Sami D. Aldrees ◽  
...  

The alkylation of benzene with ethylene or propylene to form ethylbenzene (EB) or cumene is an industrially significant transformation. EB is used as an intermediate in the manufacture of styrene, which in turn is an important in the manufacture of many kinds of polymers. The primary use of cumene is in the co-production of phenol and acetone, which in turn are important in the manufacture of many kinds of chemicals and polymers. In industry, EB and cumene are mainly manufactured by the alkylation of benzene with ethene or propene via two methods, the gas and the liquid phase in the presence of Lewis and Brønsted acids. The development of efficient solid catalysts has gained much attention over the last decades. The objective of this chapter is to provide an overview of the history of the alkylation of benzene with ethene and propene, the development of homogeneous and heterogeneous Lewis and Brønsted acids and zeiolite catalysts, the liquid and gas phase alkylation processes, and the industrial technologies for EB and cumene production.


2008 ◽  
Vol 21 (7-8) ◽  
pp. 571-574 ◽  
Author(s):  
Peeter Burk ◽  
Ivar Koppel ◽  
Aleksander Trummal ◽  
Ilmar A. Koppel

1994 ◽  
Vol 116 (7) ◽  
pp. 3047-3057 ◽  
Author(s):  
Ilmar A. Koppel ◽  
Robert W. Taft ◽  
Frederick Anvia ◽  
Shi-Zheng Zhu ◽  
Li-Quing Hu ◽  
...  
Keyword(s):  

2015 ◽  
Vol 21 (15) ◽  
pp. 5887-5891 ◽  
Author(s):  
Carsten Jenne ◽  
Mathias Keßler ◽  
Jonas Warneke
Keyword(s):  

2009 ◽  
Vol 113 (28) ◽  
pp. 8020-8026 ◽  
Author(s):  
Jean-Christophe Poully ◽  
Gilles Grégoire ◽  
Jean-Pierre Schermann

2019 ◽  
Vol 2019 ◽  
pp. 1-14
Author(s):  
Y. Tadjouteu Assatse ◽  
G. W. Ejuh ◽  
F. Tchoffo ◽  
J. M. B. Ndjaka

Density functional theory (DFT) calculations were performed on a fluorouracil derivative at the B3LYP/6−31+G(d) level. Furthermore, the ONIOM method was performed to investigate the possibility of its confinement inside capped nanotubes. The results found of the structural parameters of the optimized molecule are in good agreement with experimental data. The analysis of thermodynamic properties leads us to predict that the confinement of the studied molecule inside capped nanotubes SWCNT(12,0), SWCNT(14,0), and SWCNT(16,0) is possible. The large Eg values found suggest a good stability for the studied molecule. The predicted nonlinear optical (NLO) properties of the studied molecule are much greater than those of urea. Thereby, it is a good candidate as second-order NLO material. The calculated ∆Gsol values suggest that the studied molecule is more soluble than the 5-FU molecule. The results of quantum molecular descriptors show that the studied molecule is hard electrophile and strongly reactive.


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