DESIGN AND SYNTHESIS OF NEAR-INFRARED ABSORBING PIGMENTS .1. USE OF PARISER-PARR-POPLE MOLECULAR-ORBITAL CALCULATIONS FOR THE IDENTIFICATION OF NEAR-INFRARED ABSORBING PIGMENT CANDIDATES
D. Desilets et al., DESIGN AND SYNTHESIS OF NEAR-INFRARED ABSORBING PIGMENTS .1. USE OF PARISER-PARR-POPLE MOLECULAR-ORBITAL CALCULATIONS FOR THE IDENTIFICATION OF NEAR-INFRARED ABSORBING PIGMENT CANDIDATES, Canadian journal of chemistry, 73(3), 1995, pp. 319-324
The usefulness of the Pariser-Parr-Pople molecular orbital method for
the identification of near-infrared absorbing pigment candidates for p
hotogenerator applications is outlined. Several pigments based on the
well-known class of photogenerators N,N'-dialkyl-3,4,9,10-perylenetetr
acarboxylic diimides were investigated and pigments of the dibenzopery
lene, bisanthene, and zethrene classes were identified as the most pro
mising candidates of the series. On the basis of the predictions, 7,8,
15,16-dibenzo[a, j]perylenetetracarboxylic diimide was prepared and th
e validity of the calculations was verified.