Experimental and theoretical study of IR and Raman spectra of tetraoxa[8]circulenes

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• 作者：Valentina A. Minaeva^a ; Boris F. Minaev^a ; ^b ; ^{bfmin@rambler.ru} ; ^{boris@theochem.kth.se} ; Gleb V. Baryshnikov^a ; Hans Å ; gren^b ; Michael Pittelkow^c
• 关键词：Tetraoxa[8]circulenes ; DFT calculations ; IR spectra ; Raman spectra ; Symmetry point group ; Correlation diagrams ; Constituent molecules frequency analysis ; Benzene ; Naphthalene ; Furan
• 刊名：Vibrational Spectroscopy
• 出版年：2012
• 期刊代码：113_09242031
• 类别：ms
• 出版时间：July, 2012
• 卷：61
• 期：Complete
• 页码：156-166
• 文件大小：487 K

摘要

The FTIR and Raman spectra of symmetrical derivatives of the tetraoxa[8]circulenes (D_4h symmetry) series have been detected and the experimental data have been interpreted by density functional theory (DFT). The equilibrium molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities of the studied tetraoxa[8]circulenes have been calculated by the DFT/B3LYP method with the 6-31G(d) basis set using the symmetry constrains. Comparison of the calculated vibrational spectra with the experimental data provides reliable assignments of all observed bands in FTIR and Raman spectra, including the low frequency region. Correlation diagrams with symmetry account of vibrational modes in the studied molecules and their constituents (benzene, naphthalene and furan) have been used and proven very useful in the force field and frequency analysis. The results of quantum-chemical calculations are in excellent agreement with all details of the experimental spectra.