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

Autor:	Peter M. Kazmaier, Denis Désilets, Richard A. Burt
Rok vydání:	1995
Předmět:	Chemistry Organic Chemistry Near-infrared spectroscopy General Chemistry Photochemistry Catalysis chemistry.chemical_compound Pigment Computational chemistry visual_art Zethrene visual_art.visual_art_medium Molecular orbital Bisanthene Perylenetetracarboxylic diimide
Zdroj:	Canadian Journal of Chemistry. 73:319-324
ISSN:	1480-3291 0008-4042
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::0b8772870cbe0093742582da7ffaf9da https://doi.org/10.1139/v95-043 Zobrazit plný text záznamu