Structure and spectroscopic characterization of tetrathia- and tetraselena[8]circulenes as a new class of polyaromatic heterocycles
文献类型：期刊论文
| 作者 | Minaeva, Valentina A.1; Baryshnikov, Gleb V.1; Minaev, Boris F.1,7,8; Karaush, Nataliya N.1; Xiong, Xiao-Dong2,3; Li, Ming-De6; Phillips, David Lee6; Wong, Henry N. C.2,3,4,5 |
| 刊名 | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
 |
| 出版日期 | 2015-12-05 |
| 卷号 | 151页码:247-261 |
| 关键词 | Circulene FT-IR spectra Raman spectra UV-vis spectra DFT calculations Electronic transition |
| 英文摘要 | The FTIR, Raman and UV-vis spectra of the recently synthesized tetrathia[8]circulene and tetraselena[8]circulene compounds have been measured and interpreted in details by the density functional theory (MT) calculations taking into account the molecular symmetry constrains. The structural and electronic features of the studied compounds have also been discussed in connection with the observed spectroscopic characteristics. Particularly, we have found that despite a slightly non-planar conformation the neutral tetrathia[8]circulene and tetraselena[8]circulene molecules demonstrate bifacial aromatic/antiaromatic nature. The inner octatetraene core is characterized by the presence of paratropic ("antiaromatic") ring currents, whereas the outer macrocycle constructed of benzene, thiophene or selenophene rings possesses the strong magnetically-induced diatropic ("aromatic") ring current. This fact suggests the general electronic and magnetic similarity of the tetrathia- and tetraselena[8]circulenes with the strictly planar isoelectronic tetraoxa[8]circulene and related azaoxa-derivatives discussed earlier. However, the vibrational and UV-vis absorption spectra of the studied circulenes are rather different from those of the parent tetraoxa[8]circulene which indicates a clear manifestation of the symmetry selection rules. (C) 2015 Elsevier B.V. All rights reserved. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2015-11-03 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/28408]  |
| 专题 | 化学研究所_工程塑料实验室 |
| 作者单位 | 1.Bogdan Khmelnitsky Natl Univ, Dept Organ Chem, UA-18031 Cherkassy, Ukraine 2.Chinese Univ Hong Kong, Ctr Novel Funct Mol, State Key Lab Synthet Chem, Dept Chem, Shatin, Hong Kong, Peoples R China 3.Chinese Univ Hong Kong, Inst Mol Funct Mat, Shatin, Hong Kong, Peoples R China 4.Chinese Univ Hong Kong, Shenzhen Municipal Key Lab Chem Synth Med Organ M, Shenzhen Res Inst, Shenzhen 518507, Peoples R China 5.Chinese Univ Hong Kong, Shenzhen Ctr Novel Funct Mol, Shenzhen Res Inst, Shenzhen 518507, Peoples R China 6.Univ Hong Kong, Dept Chem, Hong Kong, Hong Kong, Peoples R China 7.Chinese Acad Sci, Inst Chem, Key Lab Engn Plast, Beijing 100190, Peoples R China 8.Chinese Acad Sci, Inst Chem, Being Natl Lab Mol Sci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Minaeva, Valentina A.,Baryshnikov, Gleb V.,Minaev, Boris F.,et al. Structure and spectroscopic characterization of tetrathia- and tetraselena[8]circulenes as a new class of polyaromatic heterocycles[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2015,151:247-261. |
| APA | Minaeva, Valentina A..,Baryshnikov, Gleb V..,Minaev, Boris F..,Karaush, Nataliya N..,Xiong, Xiao-Dong.,...&Wong, Henry N. C..(2015).Structure and spectroscopic characterization of tetrathia- and tetraselena[8]circulenes as a new class of polyaromatic heterocycles.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,151,247-261. |
| MLA | Minaeva, Valentina A.,et al."Structure and spectroscopic characterization of tetrathia- and tetraselena[8]circulenes as a new class of polyaromatic heterocycles".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 151(2015):247-261. |
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来源：化学研究所
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