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Inside Cover, Volume 113, Issue 24
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24571
Subject(s) - naphthalene , conjugated system , cover (algebra) , porphyrin , chemistry , tetra , benzene , crystallography , photochemistry , medicinal chemistry , organic chemistry , mechanical engineering , engineering , polymer
The p‐π conjugated nature of tetra(naphthalene‐dione)porphyrins and tetra(naphthalene‐dithione)porphyrins is clarified by DFT studies by Dongdong Qi and Jianzhuang Jiang on page 2605 . The conjugated model changes from the uniform benzene‐type form to the butadiene‐type with a strong–weak alternating π bonding nature, due to the interaction between the peripheral carbonyl or thionyl substituents and the tetra(naphthalene)porphyrin skeleton. Because of the p‐π conjugation, the unidirectional photon‐induced current in this kind of molecular skeleton (with a highest efficiency of about 90% in the range of 300–800 nm) renders these compounds ideal dyes with potential application in panchromatic dye‐sensitized solar cell materials.