Experimental and Theoretical Study of the Reaction Kinetics of 2,5-Dimethylterephthalonitrile Bromination Compared to 1,4-Dimethylbenzene Bromination

Synthesis ◽  
2018 ◽  
Vol 50 (06) ◽  
pp. 1259-1263
Author(s):  
Cibeli Villalba ◽  
Thiago de C Rozada ◽  
Fábio dos Santos ◽  
Leandro Scorsin ◽  
Jarem Garcia ◽  
...  
Keyword(s):  
Reaction Kinetics ◽  
Theoretical Study ◽  
Theoretical Studies ◽  
Bromination Reaction ◽  
Kinetics Of ◽  
Experimental And Theoretical Studies

Experimental and theoretical studies showed the differences observed in the benzylic tetrabromination reactions in 2,5-dimethylterephthalonitrile compared to 1,4-dimethylbenzene. It was observed that the compound containing the nitrile substituent underwent a slower bromination reaction, with the formation of four intermediate compounds, while for the compound without substituents, the reaction was faster and only two intermediate compounds were observed.

Experimental and theoretical studies of glass and crystallization kinetics of semiconducting As40Se40Ag20 chalcogenide glass

2021 ◽  
Vol 608 ◽  
pp. 412745
Author(s):  
Mohamed N. Abd-el Salam ◽  
E.R. Shaaban ◽  
F. Benabdallah ◽  
Abdelwahab M.A. Hussein ◽  
Mansour Mohamed
Keyword(s):  
Chalcogenide Glass ◽  
Crystallization Kinetics ◽  
Theoretical Studies ◽  
Kinetics Of ◽  
Experimental And Theoretical Studies

Toward high-level theoretical studies on the reaction kinetics of PAHs growth based on HACA pathway: An ONIOM[G3(MP2,CC)//B3LYP:DFT] method developed

Fuel ◽  
2021 ◽  
Vol 301 ◽  
pp. 121052
Author(s):  
Chengcheng Ao ◽  
Shanshan Ruan ◽  
Wei He ◽  
Yi Liu ◽  
Chenliang He ◽  
...  
Keyword(s):  
Reaction Kinetics ◽  
Theoretical Studies ◽  
High Level ◽  
Kinetics Of

Experimental and theoretical studies of the mica polymorphs

1956 ◽  
Vol 31 (234) ◽  
pp. 209-235 ◽  
Author(s):  
J. V. Smith ◽  
H. S. Yoder
Keyword(s):  
Growth Mechanism ◽  
Theoretical Study ◽  
Dominant Role ◽  
Spiral Growth ◽  
Theoretical Studies ◽  
X Ray ◽  
Layer Cell ◽  
Triclinic Structure ◽  
Experimental And Theoretical Studies ◽  
Made In

SummaryAn experimental and theoretical study has been made in order to determine the number and the structure of the possible polymorphs and to determine the structural relations between them. The simplest structures are 1M, 2M1, 2M2, 3T, 20, and 6H polymorphs, and more complicated types can be developed. Some of the previously described polymorphs were not contained in the theoretical list and were re-examined. The 6M structure was found to be a 2M2 polymorph, the 6-layer triclinic type was found to be a 2M1 polymorph, and the 3M structure was shown to be a 3T type. The 24-layer triclinic structure could be described on a simpler 8-layer cell. This type together with a new 12-layer monoclinic structure, as well as other structures of higher periodicity, presumably consists of complex stacking and results from spiral-growth mechanism. Two extreme types of layer-disordered crystals may be built and a disorder of individual ions may also occur. Single stacking faults result in twinned crystals. A new twin relation (180° rotation about the [100] axis) has been recognized. Twenty specimens from extreme geological environments have been examined in order to evaluate the control of environment on the stacking. The type of stacking could not be attributed solely to the influence of pressure and temperature. Composition appears to play a dominant role in the type of stacking, and semi-quantitative structural arguments appear to support this contention. The influence of growth mechanism is discussed. A scheme for the identification of the mica polymorphs by X-ray powder and single-crystal methods is given.

scholarly journals Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies

2017 ◽  
Vol 83 (1) ◽  
pp. 244-252 ◽  
Author(s):  
Jorge Escorihuela ◽  
Anita Das ◽  
Wilhelmus J. E. Looijen ◽  
Floris L. van Delft ◽  
Adelia J. A. Aquino ◽  
...  
Keyword(s):  
Theoretical Studies ◽  
Kinetics Of ◽  
Experimental And Theoretical Studies
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