Strong, near-infrared absorbing porphyrins: a DFT study

Abstract

A systematic density functional theory study of electronic properties and optical spectra of four potential fused porphyrins with extended π-conjugation has been reported employing the M06 functional along with 6-31G(d)+LanL2DZ basis set. Symmetrical tetra fusion of the benzene rings at the β-meso-β position of porphyrins, resulted in four quadruply fused porphyrins. Such studies revealed the fact that the ring fusion with extended π-electrons causes remarkable red-shifts with narrowed band gaps. Thus, such systems can be used to extend the absorption deeper in to near-infrared (NIR) to even better utilize the photon rich region of solar spectrum. These fused porphyrins have emerged as promising NIR absorbing materials, having utility in molecular solar-conversion systems.