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Paper Information

Journal:   JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS)   FEBRUARY 2014 , Volume 11 , Number 1; Page(s) 147 To 154.
 
Paper: 

PROCESS MODELING OF REDUCTION AND ACETYLATION REACTIONS BY SPECTROPHOTOMETRIC AND CHEMOMETRICS METHODS

 
 
Author(s):  HEMMATEENEJAD BAHRAM*, SHADABIPOUR PARISA, MOHAMADIZADEH MOAHAMAD REZA
 
* DEPARTMENT OF CHEMISTRY, SHIRAZ UNIVERSITY, 71454, SHIRAZ, IRAN
 
Abstract: 

Achieving high levels of chemoselectivity is a pivotal feature of chemical synthesis. Although significant progress has been made in this regards, lots of challenges lie ahead. Herein, multivariate curve resolution-alternating least square (MCR-ALS) was employed to overcome the spectral overlapping of the reactants and products in the model reactions of methyl-(4-formyl) benzoate by NaBH4 and acetylation of p-aminophenol by acetyl chloride. The first-order ultraviolet/visible absorbance spectra were recorded during the addition of different quantities of reagent to the substrate. The absorbing species, coexisting in the system, were detected through employing factor analysis. The soft-modeling analysis of the evolutionary absorbance data by MCR-ALS revealed that both model reactions proceed through a two-step consecutive manner. Using the obtained concentration profiles, one can obtain an idea about the suitable molar ratio of reagent/substrate for selective production of one of the reaction products. Moreover, the pure spectrum of the intermediate species could be estimated.

 
Keyword(s): PROCESS MODELING, CHEMOMETRICS, CHEMOSELECTIVITY, SPECTROPHOTOMETRY, ACETYLATION, REDUCTION
 
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