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Item
ハロゲン結合の引力の原因と方向性
https://aist.repo.nii.ac.jp/records/2001998
https://aist.repo.nii.ac.jp/records/20019980d9fb99c-aa73-4488-b4cd-944cbe1284f4
| Item type | Research Data (v9)(1) | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| PubDate | 2015-01-01 | |||||||||
| Data name | ||||||||||
| Title | ハロゲン結合の引力の原因と方向性 | |||||||||
| Language | ja | |||||||||
| Description of data | ||||||||||
| Description Type | Abstract | |||||||||
| Description | Interaction energies of pyridine complexes with C6F5X (X = I, Br, Cl, F and H) were studied by ab initio molecular orbital calculations. The strength of the halogen bonds follow the order Cl < Br < I. The attraction in the halogen bonds with the fluorine atom is negligible. The magnitude of the electrostatic interactions is the cause of the halogen dependence of the interaction energy. The magnitude of the directionality of the halogen bonds coincides with the magnitude of the attraction. The halogen bonds of I and Br are highly directional. On the other hand the directionality of the halogen bonds of Cl is low and that for F is negligible. The electrostatic interactions are mainly responsible for the directionality of the halogen bonds. | |||||||||
| Language | ja | |||||||||
| Author (Creator) name |
都築 誠二
× 都築 誠二
× 内丸 忠文
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| Access Rights | ||||||||||
| Access Rights | open access | |||||||||
| Access Rights URI | http://purl.org/coar/access_right/c_abf2 | |||||||||
| APC | ||||||||||
| APC | Not required | |||||||||
| Rights Holder | ||||||||||
| Right Holder Name | 都築 誠二 | |||||||||
| Language | ja | |||||||||
| Publisher | ||||||||||
| Publisher | 日本コンピュータ化学会 | |||||||||
| Language | ja | |||||||||
| Date | ||||||||||
| Date | 2015-01-01 | |||||||||
| Date Type | Issued | |||||||||
| Language | ||||||||||
| Language | jpn | |||||||||
| Resource Type | ||||||||||
| Resource Type Identifier | http://purl.org/coar/resource_type/c_6501 | |||||||||
| Resource Type | journal article | |||||||||
| Identifier | ||||||||||
| Identifier | 10.2477/jccj.2014-0062 | |||||||||
| Identifier Type | DOI | |||||||||
| Relation | ||||||||||
| Relation Type | isVersionOf | |||||||||
| Identifier Type | URI | |||||||||
| Related Identifier | https://www.jstage.jst.go.jp/article/jccj/13/6/13_2014-0062/_article/-char/ja/ | |||||||||
| Language | ja | |||||||||
| Related Title | 関連 URI | |||||||||
| Source Title | ||||||||||
| Source Title | Journal of computer chemistry, Japan | |||||||||
| Language | ja | |||||||||
| Volume Number | ||||||||||
| Volume | 13 | |||||||||
| Issue Number | ||||||||||
| Issue | 6 | |||||||||
| Page Start | ||||||||||
| Start Page | 328 | |||||||||
| Page End | ||||||||||
| End Page | 329 | |||||||||
