The Impact of the Next-Nearest Neighbor Dispersion Interactions on Spin Crossover Transition Enthalpy Evidenced by Experimental and Computational Analyses of Neutral pi-Extended Heteroleptic Fe(III) Complexes

Miyawaki, Atsuhiro; Mochida, Tomoyuki; Sakurai, Takahiro; Ohta, Hitoshi; Takahashi, Kazuyuki

https://hdl.handle.net/20.500.14094/90007491

このアイテムのアクセス数:11件（2024-04-27 21:22 集計）

閲覧可能ファイル

ファイル	フォーマット	サイズ	閲覧回数	説明
90007491 (fulltext)	pdf	1.32 MB	7

メタデータ

ファイル出力

メタデータID	90007491
アクセス権	open access
出版タイプ	Accepted Manuscript
タイトル	The Impact of the Next-Nearest Neighbor Dispersion Interactions on Spin Crossover Transition Enthalpy Evidenced by Experimental and Computational Analyses of Neutral pi-Extended Heteroleptic Fe(III) Complexes
著者	Miyawaki, Atsuhiro ; Mochida, Tomoyuki ; Sakurai, Takahiro ; Ohta, Hitoshi ; Takahashi, Kazuyuki
著者名 Miyawaki, Atsuhiro
著者ID A0026 研究者ID 1000030280580 KUID https://kuid-rm-web.ofc.kobe-u.ac.jp/search/detail?systemId=6656f083302a4e12520e17560c007669 著者名 Mochida, Tomoyuki 持田, 智行モチダ, トモユキ所属機関名理学研究科
著者ID A1229 研究者ID 1000060379477 KUID https://kuid-rm-web.ofc.kobe-u.ac.jp/search/detail?systemId=1e4ac6256c33a6a3520e17560c007669 著者名 Sakurai, Takahiro 櫻井, 敬博サクライ, タカヒロ所属機関名研究基盤センター
著者ID A0716 研究者ID 1000070194173 KUID https://kuid-rm-web.ofc.kobe-u.ac.jp/search/detail?systemId=d43efb3d0f98303d520e17560c007669 著者名 Ohta, Hitoshi 太田, 仁オオタ, ヒトシ所属機関名分子フォトサイエンス研究センター
著者ID A0027 研究者ID 1000060342953 KUID https://kuid-rm-web.ofc.kobe-u.ac.jp/search/detail?systemId=5fde9ad32314a811520e17560c007669 著者名 Takahashi, Kazuyuki 高橋, 一志タカハシ, カズユキ所属機関名理学研究科
収録物名	Inorganic Chemistry
巻(号)	59(17)
ページ	12295-12303
出版者	American Chemical Society
刊行日	2020-09-08
公開日	2021-09-01
注記	Published online: 14 August 2020
抄録	A neutral heteroleptic Fe(III) complex 1 derived from a π-extension of the parent complex 2 was prepared and characterized. Complex 1 exhibited an abrupt spin crossover (SCO) transition exactly at room temperature (T-SCO = 298 K). A crystal structure analysis of 1 revealed that the Fe(III) complex molecules formed a three-dimensional π-stacking interaction network. To thermodynamically clarify the mechanism of the SCO transition, the thermodynamic parameters of the SCO transitions for 1 and 2 were deduced from the temperature dependence of the magnetic susceptibility in the solid and solution states using the regular solution model. A comparison of the SCO enthalpy difference between the solid and molecule for 1 and 2 revealed that the lattice enthalpy difference would largely contribute to the SCO transition enthalpy difference. A computational evaluation of intermolecular interactions and lattice energies before and after the SCO transitions in 1 and 2 disclosed the significant contribution of the next-nearest neighbor dispersion interactions to the lattice enthalpy differences. This finding indicates that not only conventional nearest neighbor intermolecular interactions but also next-nearest neighbor dispersion interactions should be taken into account to understand the fundamental mechanism of a phase transition in molecular solids.
カテゴリ	研究基盤センター
	分子フォトサイエンス研究センター
	理学研究科
	学術雑誌論文
権利	This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.inorgchem.0c01378

資源タイプ	journal article
言語	English (英語)
ISSN	0020-1669　OPACで所蔵を検索　 CiNiiで学外所蔵を検索
eISSN	1520-510X　OPACで所蔵を検索　 CiNiiで学外所蔵を検索
NCID	AA00675432　OPACで所蔵を検索　 CiNiiで表示
関連情報	DOI https://doi.org/10.1021/acs.inorgchem.0c01378

閲覧可能ファイル

メタデータ

詳細を表示