Physical approaches with DFT for metal complex-based photofunctional materials

Sanyobi Kim; Daisuke Nakane; Takashiro Akitsu

doi:10.1063/5.0119331

Physical approaches with DFT for metal complex-based photofunctional materials

Department of Chemistry

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

It is expected to be applied to the liquid crystal display by adding a substance that can occur photo-induced isomerization in an organic-inorganic composite material. Therefore, in our laboratory, we have observed phenomena such as an increase in optical anisotropy after irradiating polarized light after putting a metal complex and azobenzene in a polymer film. The theoretical issue to be described below is the evaluation of the CD spectrum performed on the overall helical structure of the molecule obtained in the membrane after irradiation with circularly polarized light. We would like to consider how to determine not only the presence or absence of chirality in a single molecule but also the chirality of the overall structure.

Original language	English
Title of host publication	International Conference of Computational Methods in Sciences and Engineering, ICCMSE 2021
Editors	Theodore Simos, Theodore Simos, Theodore Simos, Charalambos Tsitouras, Zacharoula Kalogiratou, Theodore Monovasilis
Publisher	American Institute of Physics Inc.
ISBN (Electronic)	9780735442474
DOIs	https://doi.org/10.1063/5.0119331
Publication status	Published - 23 Nov 2022
Event	International Conference of Computational Methods in Sciences and Engineering 2021, ICCMSE 2021 - Heraklion, Greece Duration: 4 Sept 2021 → 7 Sept 2021

Publication series

Name	AIP Conference Proceedings
Volume	2611
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Conference

Conference	International Conference of Computational Methods in Sciences and Engineering 2021, ICCMSE 2021
Country/Territory	Greece
City	Heraklion
Period	4/09/21 → 7/09/21

Access to Document

10.1063/5.0119331

Cite this

Kim, S., Nakane, D., & Akitsu, T. (2022). Physical approaches with DFT for metal complex-based photofunctional materials. In T. Simos, T. Simos, T. Simos, C. Tsitouras, Z. Kalogiratou, & T. Monovasilis (Eds.), International Conference of Computational Methods in Sciences and Engineering, ICCMSE 2021 Article 020004 (AIP Conference Proceedings; Vol. 2611). American Institute of Physics Inc.. https://doi.org/10.1063/5.0119331

Kim, Sanyobi ; Nakane, Daisuke ; Akitsu, Takashiro. / Physical approaches with DFT for metal complex-based photofunctional materials. International Conference of Computational Methods in Sciences and Engineering, ICCMSE 2021. editor / Theodore Simos ; Theodore Simos ; Theodore Simos ; Charalambos Tsitouras ; Zacharoula Kalogiratou ; Theodore Monovasilis. American Institute of Physics Inc., 2022. (AIP Conference Proceedings).

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title = "Physical approaches with DFT for metal complex-based photofunctional materials",

abstract = "It is expected to be applied to the liquid crystal display by adding a substance that can occur photo-induced isomerization in an organic-inorganic composite material. Therefore, in our laboratory, we have observed phenomena such as an increase in optical anisotropy after irradiating polarized light after putting a metal complex and azobenzene in a polymer film. The theoretical issue to be described below is the evaluation of the CD spectrum performed on the overall helical structure of the molecule obtained in the membrane after irradiation with circularly polarized light. We would like to consider how to determine not only the presence or absence of chirality in a single molecule but also the chirality of the overall structure.",

author = "Sanyobi Kim and Daisuke Nakane and Takashiro Akitsu",

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doi = "10.1063/5.0119331",

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publisher = "American Institute of Physics Inc.",

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Kim, S, Nakane, D & Akitsu, T 2022, Physical approaches with DFT for metal complex-based photofunctional materials. in T Simos, T Simos, T Simos, C Tsitouras, Z Kalogiratou & T Monovasilis (eds), International Conference of Computational Methods in Sciences and Engineering, ICCMSE 2021., 020004, AIP Conference Proceedings, vol. 2611, American Institute of Physics Inc., International Conference of Computational Methods in Sciences and Engineering 2021, ICCMSE 2021, Heraklion, Greece, 4/09/21. https://doi.org/10.1063/5.0119331

Physical approaches with DFT for metal complex-based photofunctional materials. / Kim, Sanyobi; Nakane, Daisuke ; Akitsu, Takashiro.
International Conference of Computational Methods in Sciences and Engineering, ICCMSE 2021. ed. / Theodore Simos; Theodore Simos; Theodore Simos; Charalambos Tsitouras; Zacharoula Kalogiratou; Theodore Monovasilis. American Institute of Physics Inc., 2022. 020004 (AIP Conference Proceedings; Vol. 2611).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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T1 - Physical approaches with DFT for metal complex-based photofunctional materials

AU - Kim, Sanyobi

AU - Nakane, Daisuke

AU - Akitsu, Takashiro

PY - 2022/11/23

Y1 - 2022/11/23

N2 - It is expected to be applied to the liquid crystal display by adding a substance that can occur photo-induced isomerization in an organic-inorganic composite material. Therefore, in our laboratory, we have observed phenomena such as an increase in optical anisotropy after irradiating polarized light after putting a metal complex and azobenzene in a polymer film. The theoretical issue to be described below is the evaluation of the CD spectrum performed on the overall helical structure of the molecule obtained in the membrane after irradiation with circularly polarized light. We would like to consider how to determine not only the presence or absence of chirality in a single molecule but also the chirality of the overall structure.

AB - It is expected to be applied to the liquid crystal display by adding a substance that can occur photo-induced isomerization in an organic-inorganic composite material. Therefore, in our laboratory, we have observed phenomena such as an increase in optical anisotropy after irradiating polarized light after putting a metal complex and azobenzene in a polymer film. The theoretical issue to be described below is the evaluation of the CD spectrum performed on the overall helical structure of the molecule obtained in the membrane after irradiation with circularly polarized light. We would like to consider how to determine not only the presence or absence of chirality in a single molecule but also the chirality of the overall structure.

UR - https://www.scopus.com/pages/publications/85143160680

U2 - 10.1063/5.0119331

DO - 10.1063/5.0119331

M3 - Conference contribution

AN - SCOPUS:85143160680

T3 - AIP Conference Proceedings

BT - International Conference of Computational Methods in Sciences and Engineering, ICCMSE 2021

A2 - Simos, Theodore

A2 - Tsitouras, Charalambos

A2 - Kalogiratou, Zacharoula

A2 - Monovasilis, Theodore

PB - American Institute of Physics Inc.

T2 - International Conference of Computational Methods in Sciences and Engineering 2021, ICCMSE 2021

Y2 - 4 September 2021 through 7 September 2021

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Kim S, Nakane D , Akitsu T. Physical approaches with DFT for metal complex-based photofunctional materials. In Simos T, Simos T, Simos T, Tsitouras C, Kalogiratou Z, Monovasilis T, editors, International Conference of Computational Methods in Sciences and Engineering, ICCMSE 2021. American Institute of Physics Inc. 2022. 020004. (AIP Conference Proceedings). doi: 10.1063/5.0119331

Physical approaches with DFT for metal complex-based photofunctional materials

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