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Theoretical simulations for vibrationally-resolved absorption spectra of naphthalenediimide cyclophane derivatives
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Yanshan University, China.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. University of Science and Technology of China, China.
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2017 (English)In: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, E-ISSN 1873-3557, Vol. 183, 339-347 p.Article in journal (Refereed) Published
Abstract [en]

In the present work we systematically investigated the vibrationally-resolved absorption spectra of three core substituted naphthalenediimide cyclophane derivatives. It has been performed by time-dependent density functional theory calculations using three different exchange-correlation functionals, including the conventional B3LYP functional and two long-range corrected functionals: CAM-B3LYP and ωB97XD. The solvent effects were also considered with the polarizable continuum model. Calculation results showed that long range corrections are needed to correctly describe the optical properties of the three molecules because of the strong charge transfer characteristic of the excited states. The core substitution induced red shift to the first absorption band is nicely explained by the theoretical calculations. It is found that this band mainly involves the transitions within the core substituted naphthalenediimide chromophore. The high energy absorption band, on the other hand, is generated mainly from the un-substituted chromophore. These characters result in different substitution dependence for those two main absorption bands. Furthermore, the simulated vibrational profiles of the first two absorption bands nicely reproduce the observed vibrational features in the measured spectra. The accuracy of the calculated results from different functionals and basis sets has been discussed.

Place, publisher, year, edition, pages
Elsevier, 2017. Vol. 183, 339-347 p.
Keyword [en]
Density functional theory calculations, Franck-Condon simulations, Vibrationally-resolved absorption spectra
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Identifiers
URN: urn:nbn:se:kth:diva-209509DOI: 10.1016/j.saa.2017.04.024ISI: 000403130900044Scopus ID: 2-s2.0-85018875016OAI: oai:DiVA.org:kth-209509DiVA: diva2:1112965
Funder
Swedish Research Council
Note

QC 20170621

Available from: 2017-06-21 Created: 2017-06-21 Last updated: 2017-07-04Bibliographically approved

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