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This work reports on the structural and spectroscopic properties, as well as the gas-sensing performance, of ethane-bridged Zn porphyrin dimers (ZnPP) in Langmuir-Schäfer (LS) thin films toward volatile organic compounds in a magneto-optical surface plasmon resonance (MOSPR) configuration. Structural and spectroscopic properties of ethane-bridged ZnPP thin films deposited onto proper Au/Co/Au magneto-optical substrates were inspected in dry air conditions and after exposure to amine vapors by means of IR spectroscopy, scanning probe microscopy, and MOSPR techniques. The molecular organization of the thin films deposited by the LS technique is investigated. The overall results suggest the presence in all cases of mainly the anti-conformer of the investigated porphyrin dimers. The strong interaction between n-butylamine vapors at high concentration and Zn porphyrin thin layers leads to a great conformational change in the porphyrin structure, which is linked to a change in the optical anisotropy of the realized LS layer. © 2012 American Chemical Society., This work has been funded by the European Commission (NMP3-SL-2008-214107-Nanomagma), the Spanish MICINN (CSD 2008-00023, MAT 2008-06765-C02-01/NAN, MAT2010-21228), CSIC (JAE fellowship for E.F.-V.), Comunidad de Madrid (S2009/MAT–1726, S2009/TIC–1476), and FIRB-Futuro in ricerca (Nanoplasmag project- RBFR10OAI0).

An efficient dye sensitized solar cell (DSSC) is one possible solution to meet the world's rapidly increasing energy demands and associated climate challenges. This requires inexpensive and stable dyes with well-positioned frontier energy levels for maximal solar absorption, efficient charge separation, and high output voltage. Here we demonstrate an extensive computational screening of zinc porphyrins functionalized with electron donating side groups and electron accepting anchoring groups. The trends in frontier energy levels versus side groups are analyzed and a no-loss DSSC level alignment quality is estimated. Out of the initial 1029 molecules, we find around 50 candidates with level alignment qualities within 5% of the optimal limit. We show that the level alignment of five zinc porphyrin dyes which were recently used in DSSCs with high efficiencies can be further improved by simple side group substitutions. All frontier energy levels, gaps and level alignment quality values are stored in a database publicly available.