Theoretical Prediction and Analysis of the UV/Visible Absorption and Emission Spectra of Chiral Carbon Nanorings

The Journal of Physical Chemistry. a
Rathawat DaengngernStephan Irle

Abstract

UV/vis absorption and emission spectra of recently synthesized chiral carbon nanorings were simulated using first-principles-based molecular dynamics and time-dependent density functional theory (TD-DFT). The chiral carbon nanorings are derivatives of the [ n]cycloparaphenylene ([ n]CPP) macrocycles, containing an acene unit such as naphthalene, ([ n]CPPN), anthracene ([ n]CPPA), and tetracene ([ n]CPPT), in addition to n paraphenylene units. In order to study the effect of increasing molecular size on absorption and emission spectra, we investigated the cases where n = 6 and 8. Frontier molecular orbital analysis was carried out to give insight into the degree of excitation delocalization and its relationship to the predicted absorption spectra. The lowest excited singlet state S1 corresponds to a HOMO-LUMO π-π* transition, which is allowed in all chiral carbon nanorings due to lack of molecular symmetry, in contrast to the forbidden HOMO-LUMO transition in the symmetric [ n]CPP molecules. The S1 absorption peak exhibits a blue-shift with increasing number of paraphenylene units in particular for [ n]CPPN and [ n]CPPA and less so in the case of [ n]CPPT. In the case of CPPN and CPPA, the transition density is mainly localized ...Continue Reading

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Citations

Nov 24, 2021·Analytical Chemistry·Fabio UrbinaSean Ekins

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