Design and synthesis of near-infrared absorbing pigments. I. Use of Pariser–Parr–Pople molecular orbital calculations for the identification of near-infrared absorbing pigment candidates

1995 ◽  
Vol 73 (3) ◽  
pp. 319-324 ◽  
Author(s):  
Denis Désilets ◽  
Peter M. Kazmaier ◽  
Richard A. Burt
Keyword(s):  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Molecular Orbital ◽  
Near Infrared ◽  
Orbital Method ◽  
Molecular Orbital Calculations ◽  
Molecular Orbital Method ◽  
Design And Synthesis ◽  
Polycyclic Aromatic

The usefulness of the Pariser–Parr–Pople molecular orbital method for the identification of near-infrared absorbing pigment candidates for photogenerator applications is outlined. Several pigments based on the well-known class of photogenerators N,N′-dialkyl-3,4,9,10-perylenetetracarboxylic diimides were investigated and pigments of the dibenzoperylene, bisanthene, and zethrene classes were identified as the most promising candidates of the series. On the basis of the predictions, 7,8,15,16-dibenzo[a, j]perylenetetracarboxylic diimide was prepared and the validity of the calculations was verified. Keywords: photoconductor, near-infrared, Pariser–Parr–Pople calculations, polycyclic aromatic hydrocarbon, aceanthrene green.

scholarly journals Near‐Infrared Spectroscopy of Nitrogenated Polycyclic Aromatic Hydrocarbon Cations from 0.7 to 2.5 μm

2008 ◽  
Vol 680 (2) ◽  
pp. 1243-1255 ◽  
Author(s):  
Andrew L. Mattioda ◽  
Lindsay Rutter ◽  
John Parkhill ◽  
Martin Head‐Gordon ◽  
Timothy J. Lee ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Near Infrared Spectroscopy ◽  
Near Infrared ◽  
Polycyclic Aromatic

Design and synthesis of near-infrared absorbing pigments. II. Structure determination of aceanthrene green and derivatives

1995 ◽  
Vol 73 (3) ◽  
pp. 325-335 ◽  
Author(s):  
Denis Désilets ◽  
Peter M. Kazmaier ◽  
Richard A. Burt ◽  
Gordon K. Hamer
Keyword(s):  
Potassium Hydroxide ◽  
Near Infrared ◽  
Benzimidazole Derivative ◽  
Frontier Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Design And Synthesis ◽  
H Nmr ◽  
Polycyclic Aromatic ◽  
And Inversion

The reported structure of aceanthrene green, a pigment prepared by potassium hydroxide fusion of 1,9-anthracenedicarboxylic imide, was found to be incorrect. The structure of the pigment is reassigned to 7,8,15,16-dibenzo[a,j]perylenetetracarboxylic diimide on the basis of COSY, NOESY, and inversion–recovery 1H NMR experiments. N-Alkyl- or N-phenyl-1,9-anthracenedicarboxylic imides, aceanthryleno[1,2-b]quinoxaline, and a benzimidazole derivative of 1,9-anthracenedicarboxylic anhydride were found to give the same dibenzo[a,j]perylene structure when reacted in potassium hydroxide. The electronic spectra of these derivatives is reported and it is shown that, as predicted by Pariser–Parr–Pople calculations, they absorb in the near-infrared. Finally, a mechanistic outline for the fusion is proposed on the basis of AM1 and frontier molecular orbital calculations. Keywords: photoconductor, near-infrared, aceanthrene green, alkalifusion, polycyclic aromatic hydrocarbon.

Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems

2014 ◽  
Vol 16 (22) ◽  
pp. 10310-10344 ◽  
Author(s):  
Shigenori Tanaka ◽  
Yuji Mochizuki ◽  
Yuto Komeiji ◽  
Yoshio Okiyama ◽  
Kaori Fukuzawa
Keyword(s):  
Interaction Energy ◽  
Molecular Orbital ◽  
Energy Analysis ◽  
Orbital Method ◽  
Molecular Orbital Calculations ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

One can perform the interaction energy analysis of protein–ligand systems in atomic detail on the basis of the fragment molecular orbital method.

scholarly journals Visible and Near-Infrared Spectroscopy Analysis of a Polycyclic Aromatic Hydrocarbon in Soils

2013 ◽  
Vol 2013 ◽  
pp. 1-9 ◽  
Author(s):  
Reuben N. Okparanma ◽  
Abdul M. Mouazen
Keyword(s):  
Organic Carbon ◽  
Soil Organic Carbon ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Contaminated Soils ◽  
Near Infrared ◽  
Cost Effective ◽  
Coefficient Of Determination ◽  
Spectroscopy Analysis ◽  
Polycyclic Aromatic

Visible and near-infrared (VisNIR) spectroscopy is becoming recognised by soil scientists as a rapid and cost-effective measurement method for hydrocarbons in petroleum-contaminated soils. This study investigated the potential application of VisNIR spectroscopy (350–2500 nm) for the prediction of phenanthrene, a polycyclic aromatic hydrocarbon (PAH), in soils. A total of 150 diesel-contaminated soil samples were used in the investigation. Partial least-squares (PLS) regression analysis with full cross-validation was used to develop models to predict the PAH compound. Results showed that the PAH compound was predicted well with residual prediction deviation of 2.0–2.32, root-mean-square error of prediction of 0.21–0.25 mg kg−1, and coefficient of determination (r2) of 0.75–0.83. The mechanism of prediction was attributed to covariation of the PAH with clay and soil organic carbon. Overall, the results demonstrated that the methodology may be used for predicting phenanthrene in soils utilizing the interrelationship between clay and soil organic carbon.

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