Effect of Dehydration on Sulfate Coordination and Speciation at the Fe−(Hydr)oxide−Water Interface:  A Molecular Orbital/Density Functional Theory and Fourier Transform Infrared Spectroscopic Investigation

Langmuir ◽  
2005 ◽  
Vol 21 (24) ◽  
pp. 11071-11078 ◽  
Author(s):  
Kristian W. Paul ◽  
Michael J. Borda ◽  
James D. Kubicki ◽  
Donald L. Sparks
Keyword(s):  
Density Functional Theory ◽  
Fourier Transform ◽  
Molecular Orbital ◽  
Spectroscopic Investigation ◽  
Density Functional ◽  
Fourier Transform Infrared ◽  
Water Interface ◽  
Functional Theory ◽  
Infrared Spectroscopic ◽  
Orbital Density

scholarly journals Fourier Transform Infrared Spectroscopy of “Bisphenol A”

2016 ◽  
Vol 2016 ◽  
pp. 1-5 ◽  
Author(s):  
Ramzan Ullah ◽  
Ishaq Ahmad ◽  
Yuxiang Zheng
Keyword(s):  
Density Functional Theory ◽  
Fourier Transform ◽  
Infrared Spectroscopy ◽  
Bisphenol A ◽  
Fourier Transform Infrared Spectroscopy ◽  
Density Functional ◽  
Fourier Transform Infrared ◽  
Functional Theory ◽  
Stretching Vibrations ◽  
Experimental Absorption

FTIR (400–4000 cm−1) spectra of “Bisphenol A” are presented. Absorption peaks (400–4000 cm−1) are assigned on the basis of Density Functional Theory (DFT) with configuration as B3LYP 6-311G++ (3df 3pd). Calculated absorption peaks are in reasonable reconciliation with experimental absorption peaks after scaling with scale factor of 0.9679 except C-H and O-H stretching vibrations.

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