Predictive TDDFT Methodology for Aromatic Molecules UV-Vis properties: from Benchmark to Applications
Predictive TDDFT Methodology for Aromatic Molecules UV-Vis properties: from Benchmark to Applications
The absorption and emission properties of a series of 44 aromatic molecules have been investigated in Time Dependent Density Functional Theory (TDDFT) using different exchange-correlation functionals. Solvent effects have been included within linear response (LR) and state specific (SS) polarisable continuum model (PCM). The comparison with experimental UV-Vis data showed reasonable agreement for all the aromatic molecules when ωB97XD with SS-PCM is used. In particular, we found an accurate linear correlation between experimental and theoretical results which is revealed in an equation for absorption and another equation for emission derived from a linear fitting between theoretical and experimental data. Through these linear equations we propose a simple, pragmatic and effective approach able to describe and predict the absorption and the emission of aromatic molecules with a reasonable computational cost.
Correction term, Excited States, Quantum chemical calculation, Time-dependent density functional theory, UV/Vis spectroscopy, UV, Vis spectroscopy
Hédouin, Matthieu
fb4ccee7-bcad-4293-a8ca-f3f9f2854415
Luppi, Eleonora
199a0b6f-59be-4641-be3b-edf6682fe6ab
Ward, Oliver
80fe56a9-50bc-4d8d-8879-8b43b1d0468d
Harrowven, David
bddcfab6-dbde-49df-aec2-42abbcf5d10b
Fressigné, Catherine
079ecc54-094c-4448-948d-5f4c4f01cd14
Chataigner, Isabelle
13a550db-1647-4178-8200-f2547b148729
4 August 2023
Hédouin, Matthieu
fb4ccee7-bcad-4293-a8ca-f3f9f2854415
Luppi, Eleonora
199a0b6f-59be-4641-be3b-edf6682fe6ab
Ward, Oliver
80fe56a9-50bc-4d8d-8879-8b43b1d0468d
Harrowven, David
bddcfab6-dbde-49df-aec2-42abbcf5d10b
Fressigné, Catherine
079ecc54-094c-4448-948d-5f4c4f01cd14
Chataigner, Isabelle
13a550db-1647-4178-8200-f2547b148729
Hédouin, Matthieu, Luppi, Eleonora, Ward, Oliver, Harrowven, David, Fressigné, Catherine and Chataigner, Isabelle
(2023)
Predictive TDDFT Methodology for Aromatic Molecules UV-Vis properties: from Benchmark to Applications.
ChemistrySelect, 8 (29), [e202301943].
(doi:10.1002/slct.202301943).
Abstract
The absorption and emission properties of a series of 44 aromatic molecules have been investigated in Time Dependent Density Functional Theory (TDDFT) using different exchange-correlation functionals. Solvent effects have been included within linear response (LR) and state specific (SS) polarisable continuum model (PCM). The comparison with experimental UV-Vis data showed reasonable agreement for all the aromatic molecules when ωB97XD with SS-PCM is used. In particular, we found an accurate linear correlation between experimental and theoretical results which is revealed in an equation for absorption and another equation for emission derived from a linear fitting between theoretical and experimental data. Through these linear equations we propose a simple, pragmatic and effective approach able to describe and predict the absorption and the emission of aromatic molecules with a reasonable computational cost.
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ChemistrySelect - 2023 - H douin
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Accepted/In Press date: 20 June 2023
Published date: 4 August 2023
Additional Information:
Funding Information:
The authors acknowledge the European France‐ (Manche)‐England cross‐border cooperation program INTERREG V A (Project 208, “SmartT”), co‐financed by ERDF, for financial support. This work has been partially supported by University of Rouen Normandy, the CNRS, INSA Rouen, European Regional Development Fund (ERDF), Labex SynOrg (ANR‐11‐LABX‐0029), Carnot Institute I2C, the graduate school for research Xl‐Chem (ANR‐18‐EURE‐0020 XL‐CHEM), and by Region Normandie. CRIANN is also acknowledged for their allocation of computer time.
Publisher Copyright:
© 2023 The Authors. ChemistrySelect published by Wiley-VCH GmbH.
Keywords:
Correction term, Excited States, Quantum chemical calculation, Time-dependent density functional theory, UV/Vis spectroscopy, UV, Vis spectroscopy
Identifiers
Local EPrints ID: 481189
URI: http://eprints.soton.ac.uk/id/eprint/481189
PURE UUID: f9ac42b8-9101-42cc-8311-347ff75ced3d
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Date deposited: 17 Aug 2023 17:01
Last modified: 18 Mar 2024 02:40
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Contributors
Author:
Matthieu Hédouin
Author:
Eleonora Luppi
Author:
Oliver Ward
Author:
Catherine Fressigné
Author:
Isabelle Chataigner
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