![]() Thus paving the way to an efficient in silico design Reproduce simultaneously experimental band shapes and transition energies, We show via selected examples how theoretical models can be used to Presenting the most promising accuracy/effort ratio. The origin of the cyanine challenge but also to pinpoint the schemes Panel of theoretical approaches, allowing us not only to understand In this Account, we compile the most recentīy considering both compact streptocyanines and large fluoroborates.įor the former, we summarize the key results obtained with a large Spectra for cyanine-based dyes is a major challenge that has only Theoretical protocol that provides both robust and accurate optical This indicates that setting up a computationally tractable In contrast, highly correlated wave functionĪpproaches provide accurate transition energies for model systemsīut are hardly applicable to real-life cyanines andīODIPY. Of the experimental wavelengths irrespective of the details of theĬomputational protocol. Of cyanine derivatives: it yields a systematic and large underestimation Theory, the most widespread ab initio model for electronicallyĮxcited states, fails to accurately reproduce the absorption spectra However, the adiabatic approximation to time-dependent density functional Of cyanine dyes and, on the other hand, at helping to design new dyes. In turn, this popularity has stimulated quantum mechanical investigationsĪiming, on the one hand, at probing the specific electronic nature Remain the focus of an ever-growing body of experimental work. TheseĮxceptional optical properties explain why both canonical cyaninesĪnd the corresponding fluoroborates (e.g., boron-dipyrromethene, BODIPY) NumerousĬyanines also exhibit emission bands with large quantum yields. In the π-conjugated path), making cyanines ideal building blocksįor the design of devices with near-infrared applications. 100 nm for each pair of carbon atoms added This so-called vinyl shift is extremely large (ca. This hallmark band undergoes a strong red shift Cyanines are characterized byĪ vanishing bond length alternation indicating nearly equal carbon–carbonīond lengths, as well as a very intense and sharp absorption band The chain capped at the extremities by two electronegative centers, Segment containing an odd number of sp 2 carbon atoms with ![]() Cyanine chromogens consist of a charged π-conjugated Storage (CD-R and DVD-R media) and biochemistry (DNA and protein labeling)įields. One of the most widely used classes of organic dyes with contemporaryĪpplications in photography (panchromatic emulsions), information Cyanine derivatives, named from the Greek word kyanos meaning dark-blue, were discovered more than 150 years ago and remain
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