The energy difference between the HOMO and LUMO is termed the HOMOLUMO gap. This work not only provides an effective approach to tune the LUMO/HOMO energy levels of conjugated polymers, but also uses organic boron chemistry as a new toolbox to develop conjugated polymers with high electron affinity for polymer optoelectronic devices.īoron conjugation electron transport fluorescence polymers. HOMO and LUMO are acronyms for highest occupied molecular orbital and lowest unoccupied molecular orbital, respectively and are often referred to as frontier orbitals. The replacement makes the resulting polymer transform from an electron donor into an electron acceptor, and is proven by fluorescence quenching experiments and the photovoltaic response. Disclosed herein is a novel strategy to decrease both LUMO and HOMO energy levels of conjugated polymers by about 0.6 eV through replacement of a C-C unit by a B←N unit. The larger the HOMOLUMO gap (E gap E LUMO E HOMO) signifies hard nature of the molecule, the smaller the gap soft and more reactive and stable. In addition, natural bond orbital (NBO) analysis, intramolecular charge transfer (ICT) mechanism, electronic charge density analysis, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and vertical energy transitions are studied with time-independent and time-dependent level density functional theory. This is not a trivial point most of organic chemistry has been summarized in these few words. Few approaches can simultaneously lower LUMO and HOMO energy levels of conjugated polymers to a large extent (>0.5 eV). HOMO/LUMO calculations in understanding E+/Nu: reactions The phrase, Lewis bases (nucleophiles) react with Lewis acids can also be expressed: The interaction of filled and empty orbitals is stabilizing. The only appreciable changes would involve the two orbitals that interact with each other, the HOMO and LUMO. The key parameters of conjugated polymers are lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) energy levels.
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