Theoretical Analysis on the Stability of 1-Pyrenebutanoic Acid Succinimidyl Ester Adsorbed on Graphene

Oishi, Yasuhiro; Ogi, Hirotsugu; Hagiwara, Satoshi; Otani, Minoru; Kusakabe, Koichi

doi:https://doi.org/10.1021/acsomega.2c03257

Theoretical Analysis on the Stability of 1-Pyrenebutanoic Acid Succinimidyl Ester Adsorbed on Graphene

Oishi, Yasuhiro; Ogi, Hirotsugu; Hagiwara, Satoshi et al.

ACS Omega, 2022, 7(35), 31120-31125

アクセス数:340件（2025-08-23 10:31 集計）

固定URL: https://hdl.handle.net/11094/93308

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タイトル	Theoretical Analysis on the Stability of 1-Pyrenebutanoic Acid Succinimidyl Ester Adsorbed on Graphene
著者	著者名 Oishi, Yasuhiro
	NRID 1000090252626 1000090252626 researchmap permalink read0042771 read0042771 Scopus Author ID 35563683500 35563683500 著者名 Ogi, Hirotsugu
	NRID 1000060823458 1000060823458 著者名 Hagiwara, Satoshi
	NRID 1000050334040 1000050334040 著者名 Otani, Minoru
	NRID 1000010262164 1000010262164 著者名 Kusakabe, Koichi
内容	Oishi Y., Ogi H., Hagiwara S., et al. Theoretical Analysis on the Stability of 1-Pyrenebutanoic Acid Succinimidyl Ester Adsorbed on Graphene. ACS Omega 7, 31120 (2022); https://doi.org/10.1021/acsomega.2c03257.
抄録	The adsorbed structure of 1-pyrenebutanoic acid succinimidyl ester (PASE) on graphene was investigated based on density functional theory. We found two locally stable structures: A straight structure with the chainlike part of butanoic acid succinimidyl ester (BSE) lying down and a bent structure with the BSE part directed away from graphene, keeping the pyrene (Py) part adsorbed on graphene. Then, to elucidate the adsorption mechanism, we separately estimated the contributions of the Py and BSE parts to the entire PASE adsorption, and the adsorption effect of the BSE part was found to be secondary in comparison to the contribution of the Py. Next, the mobility of the BSE part at room temperature was confirmed by the activation energy barrier between straight and bent structures. To take account of the external environment, we considered the presence of amino acids and the hydration effect by a three-dimensional reference interaction site model. The contributions of glycine molecules and the solvent environment to stabilizing the bent PASE structure relative to the straight PASE structure were found. Therefore, the effect of the external environment around PASE is of importance when the standing-up process of the BSE part from graphene is considered.
出版者	American Chemical Society
収録物名	ACS Omega
巻(号)	7(35)
ページ	31120-31125
刊行年月	2022-09-06
言語	英語
ハンドルURL	https://hdl.handle.net/11094/93308
eISSN	24701343
関連情報 (isIdenticalTo)	DOI (出版社版) https://doi.org/10.1021/acsomega.2c03257
アクセス権	open access
権利情報	This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
権利情報	© 2022 American Chemical Society.
出版タイプ	Version of Record
カテゴリ	学術雑誌論文 Journal Article

資源タイプ	学術雑誌論文
ローカル資源タイプ	学術雑誌論文
DCMI資源タイプ	text
DCTERMS.bibliographicCitation	ACS Omega. 2022, 7(35), p. 31120-31125
DC.title	Theoretical Analysis on the Stability of 1-Pyrenebutanoic Acid Succinimidyl Ester Adsorbed on Graphene
DC.creator	Oishi, Yasuhiro
	Ogi, Hirotsugu
	Hagiwara, Satoshi
	Otani, Minoru
	Kusakabe, Koichi
DC.publisher	American Chemical Society
DC.language' scheme='DCTERMS.RFC1766	英語
DC.type' scheme='DCTERMS.DCMIType	text
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2022-09-06
DC.identifier	https://doi.org/10.1021/acsomega.2c03257
DC.description	Oishi Y., Ogi H., Hagiwara S., et al. Theoretical Analysis on the Stability of 1-Pyrenebutanoic Acid Succinimidyl Ester Adsorbed on Graphene. ACS Omega 7, 31120 (2022); https://doi.org/10.1021/acsomega.2c03257.
DCTERMS.abstract	The adsorbed structure of 1-pyrenebutanoic acid succinimidyl ester (PASE) on graphene was investigated based on density functional theory. We found two locally stable structures: A straight structure with the chainlike part of butanoic acid succinimidyl ester (BSE) lying down and a bent structure with the BSE part directed away from graphene, keeping the pyrene (Py) part adsorbed on graphene. Then, to elucidate the adsorption mechanism, we separately estimated the contributions of the Py and BSE parts to the entire PASE adsorption, and the adsorption effect of the BSE part was found to be secondary in comparison to the contribution of the Py. Next, the mobility of the BSE part at room temperature was confirmed by the activation energy barrier between straight and bent structures. To take account of the external environment, we considered the presence of amino acids and the hydration effect by a three-dimensional reference interaction site model. The contributions of glycine molecules and the solvent environment to stabilizing the bent PASE structure relative to the straight PASE structure were found. Therefore, the effect of the external environment around PASE is of importance when the standing-up process of the BSE part from graphene is considered.
DC.rights	This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
DC.rights	© 2022 American Chemical Society.
DC.format	93308
citation_title	Theoretical Analysis on the Stability of 1-Pyrenebutanoic Acid Succinimidyl Ester Adsorbed on Graphene
citation_author	Oishi, Yasuhiro
	Ogi, Hirotsugu
	Hagiwara, Satoshi
	Otani, Minoru
	Kusakabe, Koichi
citation_publisher	American Chemical Society
citation_language	英語
citation_date	2022-09-06
citation_journal_title	ACS Omega
citation_volume	7
citation_issue	35
citation_firstpage	31120
citation_lastpage	31125
citation_doi	https://doi.org/10.1021/acsomega.2c03257
citation_public_url	https://hdl.handle.net/11094/93308

Theoretical Analysis on the Stability of 1-Pyrenebutanoic Acid Succinimidyl Ester Adsorbed on Graphene

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