التفاصيل البيبلوغرافية
| العنوان: |
Spectral Evidence of Bevel-Gear-Type Rotation of Benzene around Br in Solid p -H 2 : Infrared Spectrum of the C 6 H 6 Br Radical. |
| المؤلفون: |
Tsai HR; Department of Applied Chemistry and Institute of Molecular Science, National Yang Ming Chiao Tung University, Hsinchu 300093, Taiwan., Joshi PR; Department of Applied Chemistry and Institute of Molecular Science, National Yang Ming Chiao Tung University, Hsinchu 300093, Taiwan., Witek HA; Department of Applied Chemistry and Institute of Molecular Science, National Yang Ming Chiao Tung University, Hsinchu 300093, Taiwan.; Center for Emergent Functional Matter Science, National Yang Ming Chiao Tung University, Hsinchu 300093, Taiwan., Lee YP; Department of Applied Chemistry and Institute of Molecular Science, National Yang Ming Chiao Tung University, Hsinchu 300093, Taiwan.; Center for Emergent Functional Matter Science, National Yang Ming Chiao Tung University, Hsinchu 300093, Taiwan. |
| المصدر: |
The journal of physical chemistry letters [J Phys Chem Lett] 2023 Jan 19; Vol. 14 (2), pp. 460-467. Date of Electronic Publication: 2023 Jan 09. |
| نوع المنشور: |
Journal Article |
| اللغة: |
English |
| بيانات الدورية: |
Publisher: American Chemical Society Country of Publication: United States NLM ID: 101526034 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1948-7185 (Electronic) Linking ISSN: 19487185 NLM ISO Abbreviation: J Phys Chem Lett Subsets: PubMed not MEDLINE; MEDLINE |
| أسماء مطبوعة: |
Original Publication: Washington, D.C. : American Chemical Society |
| مستخلص: |
Whether the structure of C 6 H 6 X (X = halogen), an intermediate in the halogenation of benzene, is an open or a bridged form has been debated. We produced Br to react with C 6 H 6 upon photolysis in situ of a Br 2 /C 6 H 6 / p -H 2 matrix at 3.2 K. In contrast to the C 6 H 6 Cl σ-complex reported previously, the observed infrared spectrum indicates that C 6 H 6 Br is an open-form π-complex. Furthermore, lines of the two CH out-of-plane bending modes associated mainly with even- and odd-numbered carbons, predicted near 672 and 719 cm -1 , merged into a broad line at 697.3 cm -1 , indicating that these modes become nearly equivalent as Br migrates from one carbon atom to another. Quantum-chemical calculations support that the benzene ring performs a bevel-gear-type rotation with respect to Br. Observation of only trans - ortho - and trans - para -C 6 H 6 Br 2 suggests that this gear-type motion allows the additional Br atom to attack C 6 H 6 Br only from the opposite side of the Br atom in C 6 H 6 Br. |
| تواريخ الأحداث: |
Date Created: 20230109 Date Completed: 20230119 Latest Revision: 20230119 |
| رمز التحديث: |
20240829 |
| DOI: |
10.1021/acs.jpclett.2c03262 |
| PMID: |
36622967 |
| قاعدة البيانات: |
MEDLINE |
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