Pentachlorophenol Radical Cations Generated on Fe(III)-Montmorillonite Initiate Octachlorodibenzo-p-dioxin Formation in Clays: Density Functional Theory and Fourier Transform Infrared Studies

Cheng Gu; Cun Liu; Cliff T. Johnston; Brian J. Teppen; Hui Li; Stephen A. Boyd

doi:10.1021/es103324z

Pentachlorophenol Radical Cations Generated on Fe(III)-Montmorillonite Initiate Octachlorodibenzo-p-dioxin Formation in Clays: Density Functional Theory and Fourier Transform Infrared Studies

Environmental Science & Technology ◽

10.1021/es103324z ◽

2011 ◽

Vol 45 (4) ◽

pp. 1399-1406 ◽

Cited By ~ 30

Author(s):

Cheng Gu ◽

Cun Liu ◽

Cliff T. Johnston ◽

Brian J. Teppen ◽

Hui Li ◽

...

Keyword(s):

Density Functional Theory ◽

Fourier Transform ◽

Density Functional ◽

Radical Cations ◽

Fourier Transform Infrared ◽

Functional Theory ◽

Infrared Studies ◽

Dioxin Formation

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Fourier transform infrared and Raman spectra, vibrational assignment and density functional theory calculations of naphthazarin

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/s1386-1425(03)00186-0 ◽

2004 ◽

Vol 60 (1-2) ◽

pp. 111-120 ◽

Cited By ~ 22

Author(s):

Mansoureh Zahedi Tabrizi ◽

Sayyed Faramarz Tayyari ◽

Fariba Tayyari ◽

Mohammad Behforouz

Keyword(s):

Density Functional Theory ◽

Fourier Transform ◽

Raman Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Fourier Transform Infrared ◽

Infrared And Raman Spectra ◽

Vibrational Assignment ◽

Functional Theory

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Density functional theory study of Fourier transform infrared and Raman spectra of 2-amino-5-chloro benzonitrile

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.11.028 ◽

2008 ◽

Vol 71 (2) ◽

pp. 465-470 ◽

Cited By ~ 42

Author(s):

V. Krishnakumar ◽

S. Dheivamalar

Keyword(s):

Density Functional Theory ◽

Fourier Transform ◽

Raman Spectra ◽

Density Functional ◽

Fourier Transform Infrared ◽

Infrared And Raman Spectra ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study of the Fourier transform infrared and Raman spectra of Cu(II) bis-acetylacetone

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2005.01.001 ◽

2005 ◽

Vol 62 (1-3) ◽

pp. 343-352 ◽

Cited By ~ 5

Author(s):

Haidar Raissi ◽

AliReza Nowroozi ◽

Farzaneh Farzad ◽

Mohammad Saeid Hosseini Bojd

Keyword(s):

Density Functional Theory ◽

Fourier Transform ◽

Raman Spectra ◽

Density Functional ◽

Fourier Transform Infrared ◽

Infrared And Raman Spectra ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Fourier Transform

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Fourier-transform infrared and Raman spectra, vibrational assignment and density functional theory calculations of 1,4,5-triazanaphthalene

Journal of Raman Spectroscopy ◽

10.1002/jrs.2258 ◽

2009 ◽

Vol 40 (9) ◽

pp. 1183-1187 ◽

Cited By ~ 3

Author(s):

V. Krishnakumar ◽

R. Ramasamy

Keyword(s):

Density Functional Theory ◽

Fourier Transform ◽

Raman Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Fourier Transform Infrared ◽

Infrared And Raman Spectra ◽

Vibrational Assignment ◽

Functional Theory

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Carbon Monoxide Adsorption on Molybdenum Phosphides: Fourier Transform Infrared Spectroscopic and Density Functional Theory Studies

The Journal of Physical Chemistry B ◽

10.1021/jp035351p ◽

2003 ◽

Vol 107 (49) ◽

pp. 13698-13702 ◽

Cited By ~ 19

Author(s):

Zhaochi Feng ◽

Changhai Liang ◽

Weicheng Wu ◽

Zili Wu ◽

R. A. van Santen ◽

...

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Fourier Transform ◽

Density Functional ◽

Fourier Transform Infrared ◽

Functional Theory ◽

Carbon Monoxide Adsorption ◽

Infrared Spectroscopic

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Fourier transform infrared observation and density functional theory study of the AlC3 and AlC3Al linear chains trapped in solid Ar

The Journal of Chemical Physics ◽

10.1063/1.2938380 ◽

2008 ◽

Vol 128 (23) ◽

pp. 234301 ◽

Cited By ~ 5

Author(s):

S. A. Bates ◽

C. M. L. Rittby ◽

W. R. M. Graham

Keyword(s):

Density Functional Theory ◽

Fourier Transform ◽

Density Functional ◽

Fourier Transform Infrared ◽

Density Functional Theory Study ◽

Functional Theory ◽

Infrared Observation ◽

Linear Chains

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Density functional theory study of the Fourier transform infrared and Raman spectra of dichloro-bis(2,4-pentanedionate)tin(IV)

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/s1386-1425(00)00457-1 ◽

2001 ◽

Vol 57 (6) ◽

pp. 1149-1161 ◽

Cited By ~ 10

Author(s):

Claudio A. Téllez S ◽

Eduardo Hollauer ◽

M.I. Pais da Silva ◽

M.A. Mondragón ◽

I. Haiduc ◽

...

Keyword(s):

Density Functional Theory ◽

Fourier Transform ◽

Raman Spectra ◽

Density Functional ◽

Fourier Transform Infrared ◽

Infrared And Raman Spectra ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Fourier Transform

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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 ◽

10.1021/la050648v ◽

2005 ◽

Vol 21 (24) ◽

pp. 11071-11078 ◽

Cited By ~ 48

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

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Dopamine Molecules on Aucore−Agshell Bimetallic Nanocolloids: Fourier Transform Infrared, Raman, and Surface-Enhanced Raman Spectroscopy Study Aided by Density Functional Theory

The Journal of Physical Chemistry C ◽

10.1021/jp810210a ◽

2009 ◽

Vol 113 (17) ◽

pp. 6989-7002 ◽

Cited By ~ 43

Author(s):

Surojit Pande ◽

Subhra Jana ◽

Arun Kumar Sinha ◽

Sougata Sarkar ◽

Mrinmoyee Basu ◽

...

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Fourier Transform ◽

Density Functional ◽

Fourier Transform Infrared ◽

Surface Enhanced Raman Spectroscopy ◽

Spectroscopy Study ◽

Functional Theory ◽

Surface Enhanced ◽

Surface Enhanced Raman

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Fourier Transform Infrared Spectroscopy of “Bisphenol A”

Journal of Spectroscopy ◽

10.1155/2016/2073613 ◽

2016 ◽

Vol 2016 ◽

pp. 1-5 ◽

Cited By ~ 15

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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