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- Hillers-Bendtsen, A. E. (author)
Modeling Absorption and Emission Spectroscopies of Symmetric and Asymmetric Azaoxahelicenes in Vacuum and Solution
- Article/chapterEnglish2022
Publisher, publication year, extent ...
- 2022-09-12
- American Chemical Society (ACS),2022
- printrdacarrier
Numbers
- LIBRIS-ID:oai:DiVA.org:kth-327283
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-327283URI
- https://doi.org/10.1021/acs.jpca.2c05721DOI
Supplementary language notes
- Language:English
- Summary in:English
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- SwePubSwePub
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Notes
- QC 20230524
- Helicenes are of general interest due to the significant chiral signals in both absorption- and emission-based spectroscopy. Herein, the spectroscopic properties of four recently synthesized azaoxahelicenes are studied using density functional theory methods. The azaoxahelicenes have 7, 9, 10, and 13 units and one to two complete turns of the structure. UV-vis absorption and electronic circular dichroism spectra are determined both in vacuum and in solution using explicit solvation through a combined molecular dynamics/polarizable embedding framework. Additionally, emission and circularly polarized luminescence spectra are determined based on vibronic calculations. The resulting spectra are in good agreement with the experimentally available data, highlighting that both absorption- and emission-based spectra of the systems can be modeled computationally such that reliable predictions can be made for systems that are yet to be synthesized.
Subject headings and genre
- NATURVETENSKAP Kemi Teoretisk kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Theoretical Chemistry hsv//eng
- Density functional theory
- Dichroism
- Luminescence
- Molecular dynamics
- Absorption and emission spectroscopy
- Absorption and emissions
- Density functional theory methods
- Helicenes
- In-vacuum
- Spectra's
- Spectroscopic property
- Symmetrics
- Synthesised
- Uv/vis absorptions
- article
- circularly polarized luminescence
- electronic circular dichroism
- embedding
- prediction
- solvation
- vacuum
- Emission spectroscopy
Added entries (persons, corporate bodies, meetings, titles ...)
- Todarwal, YogeshKTH,Teoretisk kemi och biologi(Swepub:kth)u124wczn (author)
- Pittelkow, M. (author)
- Norman, PatrickKTH,Teoretisk kemi och biologi(Swepub:kth)u1c4e2k0 (author)
- Mikkelsen, K. V. (author)
- KTHTeoretisk kemi och biologi (creator_code:org_t)
Related titles
- In:Journal of Physical Chemistry A: American Chemical Society (ACS)126:37, s. 6467-64721089-56391520-5215
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