Molecular orbital calculations of the electronic spectra of aromatic hydrocarbon mononegative ions

1973 ◽  
Vol 77 (14) ◽  
pp. 1814-1816 ◽  
Author(s):  
Z. H. Khan ◽  
Z. H. Zaidi ◽  
B. N. Khanna
Keyword(s):  
Aromatic Hydrocarbon ◽  
Molecular Orbital ◽  
Electronic Spectra ◽  
Molecular Orbital Calculations

Electronic Spectra and Molecular‐Orbital Calculations of Dioxazines

1967 ◽  
Vol 47 (8) ◽  
pp. 2873-2877 ◽  
Author(s):  
I. Chen ◽  
M. Lardon ◽  
L. Weinberger
Keyword(s):  
Molecular Orbital ◽  
Electronic Spectra ◽  
Molecular Orbital Calculations

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.

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