| Item type |
itemtype_ver1(1) |
| 公開日 |
2024-08-23 |
| タイトル |
|
|
タイトル |
Unveiling the Nature of Chemical Bonds in Real Space |
|
言語 |
en |
| 著者 |
Hara, Takeshi
Hasebe, Masatoshi
Tsuneda, Takao
Naito, Toshio
Nakamura, Yuiga
Katayama, Naoyuki
Taketsugu, Tetsuya
Sawa, Hiroshi
|
| アクセス権 |
|
|
アクセス権 |
embargoed access |
|
アクセス権URI |
http://purl.org/coar/access_right/c_f1cf |
| 権利 |
|
|
言語 |
en |
|
権利情報 |
This document is the Accepted Manuscript version of a Published Work that appeared in final form in [Journal of the American Chemical Society], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [https://pubs.acs.org/articlesonrequest/AOR-VUEIZ2AMVNU7JYQFCMJT].” |
| 内容記述 |
|
|
内容記述タイプ |
Abstract |
|
内容記述 |
Recent advent of diverse chemical entities necessitates a re-evaluation of chemical bond concepts, underscoring the importance of experimental evidence. Our prior study introduced a general methodology, termed Core Differential Fourier Synthesis (CDFS), for mapping the distribution of valence electron density (VED) in crystalline substances within real space. In this study, we directly compare the VED distributions obtained through CDFS with those derived from high-accuracy theoretical calculation using long-range corrected density functional theory, which quantitatively reproduces accurate orbital energies. This comparison serves to demonstrate the precision of the CDFS in replicating complex details. The VED patterns observed experimentally exhibited detailed structures and phases of wave functions indicative of sp3 hybrid orbitals, closely aligning with theoretical predictions. This alignment underscores the utility of our approach in gathering quantum chemical data experimentally, a crucial step for discussing the chemical properties, such as reaction mechanisms. |
|
言語 |
en |
| 内容記述 |
|
|
内容記述タイプ |
Other |
|
内容記述 |
Published online: 17 July 2024 |
|
言語 |
en |
| 出版者 |
|
|
出版者 |
ACS Publications |
|
言語 |
en |
| 言語 |
|
|
言語 |
eng |
| 資源タイプ |
|
|
資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
|
資源タイプ |
journal article |
| 出版タイプ |
|
|
出版タイプ |
AM |
|
出版タイプResource |
http://purl.org/coar/version/c_ab4af688f83e57aa |
| 関連情報 |
|
|
関連タイプ |
isVersionOf |
|
|
識別子タイプ |
DOI |
|
|
関連識別子 |
https://doi.org/10.1021/jacs.4c05673 |
| 収録物識別子 |
|
|
収録物識別子タイプ |
PISSN |
|
収録物識別子 |
0002-7863 |
| 書誌情報 |
en : Journal of the American Chemical Society
発行日 2024-07-17
|
| ファイル公開日 |
|
|
日付 |
2025-07-17 |
|
日付タイプ |
Available |
manuscript_jacs_revision3.pdf (1.1 MB)
