On the Nature of Interplay among Major Flexibility Channels in Molecular Rotors

On the Nature of Interplay among Major Flexibility Channels in Molecular Rotors

As a part of our interest in the excited-state dynamics of flexible materials, we have undertaken a theoretical investigation to the photo-induced reactions of 2-[4-(dimethylamino)benzylidene]malononitrile (BMN) by a combination of the density functional theory, its extended time-dependent (TD-DFT)...

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Main Author: M. S. A. Abdel-Mottaleb
Format: Article
Language:English
Published: Hindawi Limited 2019-01-01
Series:Journal of Chemistry
Online Access:http://dx.doi.org/10.1155/2019/8359527
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spelling doaj-d2bdd1d24df94bdba6f38bf24c28303d2020-11-25T01:01:32ZengHindawi LimitedJournal of Chemistry2090-90632090-90712019-01-01201910.1155/2019/83595278359527On the Nature of Interplay among Major Flexibility Channels in Molecular RotorsM. S. A. Abdel-Mottaleb0Nano/Photochemistry, Solarchemistry and Computational Chemistry Labs, Department of Chemistry, Faculty of Science, Ain Shams University, 11566 Abbassia, Cairo, EgyptAs a part of our interest in the excited-state dynamics of flexible materials, we have undertaken a theoretical investigation to the photo-induced reactions of 2-[4-(dimethylamino)benzylidene]malononitrile (BMN) by a combination of the density functional theory, its extended time-dependent (TD-DFT) single reference, and ab initio molecular dynamic (MD) simulations. The results showed that double-bond twisting and the neighbor single-bond twisting togetherness in the excited singlet state is the most important nonradiative deactivation channel to the ground state. Double- and single-bond twisting insert clear intersections among the potential energy surfaces of the singlet states (especially S1/S0) leading to fluorescence quenching. Furthermore, effects of molecular dynamic simulations on molecular properties in the femtosecond to picosecond time domain are studied to validate the results. In agreement with the experimental results, the findings conclude the existence of a flexible geometry-dependent single emission band. Such a study may give information on how the molecule could be externally modified/fixed to yield a desired effect, i.e., more fluorescence or more nonradiative decay.http://dx.doi.org/10.1155/2019/8359527
collection DOAJ
language English
format Article
sources DOAJ
author M. S. A. Abdel-Mottaleb
spellingShingle M. S. A. Abdel-Mottaleb
On the Nature of Interplay among Major Flexibility Channels in Molecular Rotors
Journal of Chemistry
author_facet M. S. A. Abdel-Mottaleb
author_sort M. S. A. Abdel-Mottaleb
title On the Nature of Interplay among Major Flexibility Channels in Molecular Rotors
title_short On the Nature of Interplay among Major Flexibility Channels in Molecular Rotors
title_full On the Nature of Interplay among Major Flexibility Channels in Molecular Rotors
title_fullStr On the Nature of Interplay among Major Flexibility Channels in Molecular Rotors
title_full_unstemmed On the Nature of Interplay among Major Flexibility Channels in Molecular Rotors
title_sort on the nature of interplay among major flexibility channels in molecular rotors
publisher Hindawi Limited
series Journal of Chemistry
issn 2090-9063
2090-9071
publishDate 2019-01-01
description As a part of our interest in the excited-state dynamics of flexible materials, we have undertaken a theoretical investigation to the photo-induced reactions of 2-[4-(dimethylamino)benzylidene]malononitrile (BMN) by a combination of the density functional theory, its extended time-dependent (TD-DFT) single reference, and ab initio molecular dynamic (MD) simulations. The results showed that double-bond twisting and the neighbor single-bond twisting togetherness in the excited singlet state is the most important nonradiative deactivation channel to the ground state. Double- and single-bond twisting insert clear intersections among the potential energy surfaces of the singlet states (especially S1/S0) leading to fluorescence quenching. Furthermore, effects of molecular dynamic simulations on molecular properties in the femtosecond to picosecond time domain are studied to validate the results. In agreement with the experimental results, the findings conclude the existence of a flexible geometry-dependent single emission band. Such a study may give information on how the molecule could be externally modified/fixed to yield a desired effect, i.e., more fluorescence or more nonradiative decay.
url http://dx.doi.org/10.1155/2019/8359527
work_keys_str_mv AT msaabdelmottaleb onthenatureofinterplayamongmajorflexibilitychannelsinmolecularrotors
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