DFT analysis reports enhanced absorption band in converged dithienopyrrole complex for photoacoustic imaging.
A rigid dithienopyrrole embedded dodecaphyrin and its tris-BODIPY (bis(triisopropylsilyl-ethynyl)-substituted boron-dipyrromethene (BODIPY)) complex have been synthesized. DFT analysis showed a "ruffled" structure for dodecaphyrin and a saddle-shaped structure for tris-BODIPY. Increased conjugation of tris-BODIPY 2 showed a red-shifted absorption band (ca. 115 nm) with strong absorption in the NIR-I region as compared to its freebase analogue 1. These optical features along with nonfluorescent characteristics of 2 displayed an efficient photoacoustic imaging contrast agent.
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Krishnan et al. (2025) studied this question.
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