| Item type |
デフォルトアイテムタイプ_（フル）(1) |
| 公開日 |
2023-03-18 |
| タイトル |
|
|
タイトル |
Matrix-isolation infrared spectra of 2-, 3- and 4-pyridinecarboxaldehyde before and after UV irradiation |
|
言語 |
en |
| 作成者 |
Ohno, Keiichi
Itoh, Takao
Yokota, Chiyumi
Katsumoto, Yukiteru
|
| アクセス権 |
|
|
アクセス権 |
open access |
|
アクセス権URI |
http://purl.org/coar/access_right/c_abf2 |
| 権利情報 |
|
|
権利情報 |
Copyright (c) 2006 Elsevier Ltd. |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
2-, 3- and 4-Pyridinecarboxaldehyde |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
Rotamer |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
Matrix-isolation infrared spectroscopy |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
UV photoexcitation |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
Energetics |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
Density-functional theory calculation |
| 主題 |
|
|
主題Scheme |
NDC |
|
主題 |
430 |
| 内容記述 |
|
|
内容記述 |
Three structural isomers of pyridinecarboxaldehydes (2-, 3- and 4-pyridinecarboxaldehyde) have been investigated in detail with matrix-isolation infrared spectroscopy in the 3000.600 cm.1 region, combined with the UV photoexcitation and the density-functional theory (DFT) calculations. Two rotamers (anti and syn) were identified for 2- and 3-pyridinecarboxaldehyde (2- and 3-PCA, respectively) upon the photoexcitation and most of the observed bands of each rotamer have been assigned. Both of the infrared data and the results of the DFT calculations strongly support that the syn rotamer exists as a less stable isomer for 2- and 3-PCA. It is shown that the formation of the intramolecular C.H...N hydrogen bond for the anti rotamer of 2-PCA results in the shortening of the aldehyde C.H bond length, while for the syn rotamer the C=O bond length is shortened due to the repulsion between the N and aldehyde O atoms. With 2-PCA, the photoinduced rotational isomerism and photolysis were observed simultaneously upon the UV irradiation. Keywords: 2-, 3- and 4-Pyridinecarboxaldehyde, Rotamer, Matrix-isolation infrared spectroscopy, UV photoexcitation, Energetics, Density-functional theory calculation |
|
言語 |
en |
| 出版者 |
|
|
出版者 |
Elsevier |
| 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 |
AO |
|
出版タイプResource |
http://purl.org/coar/version/c_b1a7d7d4d402bcce |
| 関連情報 |
|
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|
識別子タイプ |
DOI |
|
|
関連識別子 |
10.1016/j.molstruc.2006.04.033 |
| 関連情報 |
|
|
関連タイプ |
isVersionOf |
|
|
識別子タイプ |
DOI |
|
|
関連識別子 |
http://dx.doi.org/10.1016/j.molstruc.2006.04.033 |
| 収録物識別子 |
|
|
収録物識別子タイプ |
ISSN |
|
収録物識別子 |
0022-2860 |
| 収録物識別子 |
|
|
収録物識別子タイプ |
NCID |
|
収録物識別子 |
AA11533407 |
| 開始ページ |
|
|
開始ページ |
143 |
| 書誌情報 |
Journal of Molecular Structure
Journal of Molecular Structure
巻 825,
号 1-3,
p. 143-150,
発行日 2006-12-05
|
| 旧ID |
17096 |
JMolStr_825_143.pdf (260.0 KB)
