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Paper Information

Journal:   JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS)   DECEMBER 2010 , Volume 7 , Number 4; Page(s) 995 To 1003.
 
Paper: 

THE CATIONIC HALOCHROMISM OF PHENOLATE BETAINES: MOLECULAR DYNAMICS AND QUANTUM MECHANICS STUDIES

 
 
Author(s):  DOMINGUEZ M., CAROLI REZENDE M.*
 
* FACULTAD DE QUIMICA Y BIOLOGIA, UNIVERSIDAD DE SANTIAGO, CASILLA 40, CORREO 33, SANTIAGO, CHILE
 
Abstract: 

The cationic halochromism of phenolate betaines was reproduced with the aid of a simple theoretical model, by calculation of the longest wavelength transition energies of supermolecules obtained by positioning a cation Mn+at a variable distance from the oxygen atom of the dye. The theoretical results were compared with experimental data for three systems, Reichardt’s betaine 1, Brooker’s merocyanine 2 and the N-methyl-8-oxyquinolinium dye 3. The model was validated by molecular dynamics simulations of solutions of dye 3, in methanol and DMSO, in the presence of variable concentrations of Na+.

 
Keyword(s): CATIONIC HALOCHROMISM, SOLVATOCHROMIC BETAINES, MOLECULAR DYNAMICS SIMULATION, THEORETICAL CALCULATIONS
 
 
References: 
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+ Click to Cite.
APA: Copy

DOMINGUEZ, M., & CAROLI REZENDE, M. (2010). THE CATIONIC HALOCHROMISM OF PHENOLATE BETAINES: MOLECULAR DYNAMICS AND QUANTUM MECHANICS STUDIES. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), 7(4), 995-1003. https://www.sid.ir/en/journal/ViewPaper.aspx?id=189417



Vancouver: Copy

DOMINGUEZ M., CAROLI REZENDE M.. THE CATIONIC HALOCHROMISM OF PHENOLATE BETAINES: MOLECULAR DYNAMICS AND QUANTUM MECHANICS STUDIES. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS). 2010 [cited 2021May16];7(4):995-1003. Available from: https://www.sid.ir/en/journal/ViewPaper.aspx?id=189417



IEEE: Copy

DOMINGUEZ, M., CAROLI REZENDE, M., 2010. THE CATIONIC HALOCHROMISM OF PHENOLATE BETAINES: MOLECULAR DYNAMICS AND QUANTUM MECHANICS STUDIES. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), [online] 7(4), pp.995-1003. Available: https://www.sid.ir/en/journal/ViewPaper.aspx?id=189417.



 
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