Modeling Absorption and Emission Spectroscopies of Symmetric and Asymmetric Azaoxahelicenes in Vacuum and Solution

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Standard

Modeling Absorption and Emission Spectroscopies of Symmetric and Asymmetric Azaoxahelicenes in Vacuum and Solution. / Hillers-Bendtsen, Andreas Erbs; Todarwal, Yogesh; Pittelkow, Michael; Norman, Patrick; Mikkelsen, Kurt V.

I: Journal of Physical Chemistry A, Bind 126, Nr. 37, 2022, s. 6467−6472.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Hillers-Bendtsen, AE, Todarwal, Y, Pittelkow, M, Norman, P & Mikkelsen, KV 2022, 'Modeling Absorption and Emission Spectroscopies of Symmetric and Asymmetric Azaoxahelicenes in Vacuum and Solution', Journal of Physical Chemistry A, bind 126, nr. 37, s. 6467−6472. https://doi.org/10.1021/acs.jpca.2c05721

APA

Hillers-Bendtsen, A. E., Todarwal, Y., Pittelkow, M., Norman, P., & Mikkelsen, K. V. (2022). Modeling Absorption and Emission Spectroscopies of Symmetric and Asymmetric Azaoxahelicenes in Vacuum and Solution. Journal of Physical Chemistry A, 126(37), 6467−6472. https://doi.org/10.1021/acs.jpca.2c05721

Vancouver

Hillers-Bendtsen AE, Todarwal Y, Pittelkow M, Norman P, Mikkelsen KV. Modeling Absorption and Emission Spectroscopies of Symmetric and Asymmetric Azaoxahelicenes in Vacuum and Solution. Journal of Physical Chemistry A. 2022;126(37):6467−6472. https://doi.org/10.1021/acs.jpca.2c05721

Author

Hillers-Bendtsen, Andreas Erbs ; Todarwal, Yogesh ; Pittelkow, Michael ; Norman, Patrick ; Mikkelsen, Kurt V. / Modeling Absorption and Emission Spectroscopies of Symmetric and Asymmetric Azaoxahelicenes in Vacuum and Solution. I: Journal of Physical Chemistry A. 2022 ; Bind 126, Nr. 37. s. 6467−6472.

Bibtex

@article{4ae33a61103241138f5980042f995240,
title = "Modeling Absorption and Emission Spectroscopies of Symmetric and Asymmetric Azaoxahelicenes in Vacuum and Solution",
abstract = "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. Addition-ally, 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.",
keywords = "ONE HUNDRED YEARS, STEREOSELECTIVE SYNTHESES, HELICENE, GROMACS",
author = "Hillers-Bendtsen, {Andreas Erbs} and Yogesh Todarwal and Michael Pittelkow and Patrick Norman and Mikkelsen, {Kurt V.}",
year = "2022",
doi = "10.1021/acs.jpca.2c05721",
language = "English",
volume = "126",
pages = "6467−6472",
journal = "Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "37",

}

RIS

TY - JOUR

T1 - Modeling Absorption and Emission Spectroscopies of Symmetric and Asymmetric Azaoxahelicenes in Vacuum and Solution

AU - Hillers-Bendtsen, Andreas Erbs

AU - Todarwal, Yogesh

AU - Pittelkow, Michael

AU - Norman, Patrick

AU - Mikkelsen, Kurt V.

PY - 2022

Y1 - 2022

N2 - 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. Addition-ally, 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.

AB - 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. Addition-ally, 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.

KW - ONE HUNDRED YEARS

KW - STEREOSELECTIVE SYNTHESES

KW - HELICENE

KW - GROMACS

U2 - 10.1021/acs.jpca.2c05721

DO - 10.1021/acs.jpca.2c05721

M3 - Journal article

C2 - 36095036

VL - 126

SP - 6467−6472

JO - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

JF - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

SN - 1089-5639

IS - 37

ER -

ID: 322272717