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Modeling Absorption...
Modeling Absorption and Emission Spectroscopies of Symmetric and Asymmetric Azaoxahelicenes in Vacuum and Solution
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Hillers-Bendtsen, A. E. (author)
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- Todarwal, Yogesh (author)
- KTH,Teoretisk kemi och biologi
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Pittelkow, M. (author)
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- Norman, Patrick (author)
- KTH,Teoretisk kemi och biologi
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Mikkelsen, K. V. (author)
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(creator_code:org_t)
- 2022-09-12
- 2022
- English.
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In: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 126:37, s. 6467-6472
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- 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
Publication and Content Type
- ref (subject category)
- art (subject category)
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