Click for new scientific resources and news about Corona[COVID-19]

Paper Information

Journal:   JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS)   FEBRUARY 2014 , Volume 11 , Number 1; Page(s) 111 To 121.
 
Paper: 

THEORETICAL INVESTIGATION OF AZO DYES ADSORBED ON CELLULOSE FIBERS: 2. SPECTROSCOPIC STUDY

 
 
Author(s):  ZANJANCHI FARZANEH, HADIPOUR NASSER L.*, SABZYAN HASSAN, BEHESHTIAN JAVAD
 
* DEPARTMENT OF CHEMISTRY, TARBIAT MODARES UNIVERSITY, TEHRAN, ISLAMIC REPUBLIC OF IRAN
 
Abstract: 

Electronic absorption spectra and the frontier orbitals of 1-arylazo-2-naphtol dyes are computed and analyzed in four models, namely in the gas phase (model I), in a solvent (model I+CPCM), adsorbed on the cellulose surface (model II), and model II in the presence of solvent (model II+CPCM) via time-dependent density functional theory (TD-DFT) and conductor-like polarizable continuum model (CPCM) at the B3LYP/6-31G** level of theory. A bathochromic shift is observed for the lmax peak due to both short-range and long-range interactions of the non-ionic dyes with cellulose, while the ionic dyes exhibit hypsochromic shift in their lmax peak. The results predict that the studied dyes should be nearly yellow after being adsorbed on cellulose with excellent color strength. Furthermore, the ionic dyes are suitable for the dyeing of cellulose fibers. The nuclear magnetic resonance (NMR) chemical shieldings calculated for the azo dyes in the gas phase and adsorbed states and for their tautomeric equilibrium mixtures show that the NMR technique can be used successfully to follow the dyeing process.

 
Keyword(s): 1-ARYLAZO-2-NAPHTOL, CELLULOSE IB, DYEING, CPCM, NMR, TD-DFT
 
References: 
  • ندارد
 
  Yearly Visit 64
 
Latest on Blog
Enter SID Blog