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

Number of Access:391（2025-11-25 02:18 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/93308

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Title
Theoretical Analysis on the Stability of 1-Pyrenebutanoic Acid Succinimidyl Ester Adsorbed on Graphene
Creator
CreatorName
Oishi, Yasuhiro
NRID
1000090252626 1000090252626
researchmap permalink
read0042771 read0042771
Scopus Author ID
35563683500 35563683500
ORCID
0000-0002-9602-5194 0000-0002-9602-5194
CreatorName
Ogi, Hirotsugu
NRID
1000060823458 1000060823458
CreatorName
Hagiwara, Satoshi
NRID
1000050334040 1000050334040
CreatorName
Otani, Minoru
NRID
1000010262164 1000010262164
CreatorName
Kusakabe, Koichi
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.
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.
Publisher
American Chemical Society
Source Title
ACS Omega
Volume (Issue)
7(35)
Page
31120-31125
Date of Issued
2022-09-06
Language
English
Handle URL
https://hdl.handle.net/11094/93308
eISSN
24701343
Relation.isIdenticalTo
DOI (Publisher Version)
https://doi.org/10.1021/acsomega.2c03257
Access Rights
open access
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This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
© 2022 American Chemical Society.
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Category
学術雑誌論文 Journal Article