The FTIR spectra of substituted tetraoxa[8]circulenes and their assignments based on DFT calculations |
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| Affiliation: | 1. Bohdan Khmelnytskyy National University, 18031 Cherkasy, Ukraine;2. Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, SE-10691 Stockholm, Sweden;3. Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark;1. Università di Pisa, Dipartimento di Chimica e Chimica Industriale, via Moruzzi 13, 56124 Pisa, Italy;2. Theoretical Chemistry, Zernike Institute for Advanced Materials and Stratingh Institute for Chemistry, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands;3. Ghent Quantum Chemistry Group, Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S3), B-9000 Gent, Belgium;1. Key Laboratory of Photochemical Conversion and Optoelectronic Materials, Technical Institute of Physics and Chemistry & School of Future Technology, University of CAS, Chinese Academy of Sciences, Beijing 100190, PR China;2. School of Materials and Chemical Engineering, Xi’an Technological University, Xi’an 710021, PR China;1. Department of Chemistry, Indian Institute of Engineering and Science Technology, Shibpur, Howrah 711103, West Bengal, India;2. X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia;3. Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box. 2457, Riyadh 11451, Saudi Arabia;1. Center for Computational Sciences, University of Tsukuba, Tennodai 1-1-1, Tsukuba, Ibaraki 305-8577, Japan;2. Graduate School of Pure and Applied Sciences, University of Tsukuba, Tennodai 1-1-1, Tsukuba, Ibaraki 305-8577, Japan;3. Photosynthesis Research Center, Graduate School of Natural Science and Technology, Faculty of Science, Okayama University, Okayama, Okayama 700-8530, Japan;4. Riken Advanced Institute for Computational Science, Kobe, Hyogo 650-0047, Japan;5. Institute for NanoScience Design, Osaka University, Toyonaka, Osaka 560-8531, Japan;6. Handairigaku Techno-Research (NPO), Toyonaka, Osaka 560-0043, Japan;1. Institute for Scientific and Industrial Research, Osaka University, Ibaraki, Osaka, 567-0047, Japan;2. Graduate School of Science, Osaka University, Toyonaka, Osaka, 560-0043, Japan;3. RIKEN Center for Computational Science, Kobe, Hyogo, 650-0047, Japan;4. Research Institute for Interdisciplinary Science, Okayama University, Okayama 700-8530, Japan;5. Center of Computational Sciences, Tsukuba University, Tsukuba, Ibaraki 305-8577, Japan;6. Institute for Nanoscience Design, Toyonaka, Osaka University, 560-0043, Japan |
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| Abstract: | The FTIR spectrum of symmetrical derivative of the tetraoxa[8]circulene, named para-dinaphthyleno-2,3,10,11-tetraundecyldiphenylenotetrafuran (p-2B2N4R, R = n-C11H23) has been recorded and interpreted using density functional theory (DFT) calculations for the model compounds p-2B2N4R (R = H, C2H5). The unsubstituted tetraoxa[8]circulene, namely para-dinaphthylenodiphenylenotetrafuran (p-2B2N) and para-dinaphthyleno-2,3,10,11-tetraethyldiphenylenotetrafuran (p-2B2N4R, R = C2H5) belong to the D2h and D2 symmetry point groups, respectively. The equilibrium molecular geometry, harmonic vibrational frequencies and infrared intensities have been calculated utilizing the DFT/B3LYP method with the 6–31G(d) basis set using the symmetry constraints. Comparison of the calculated vibrational spectra with the experimental data provides a reliable assignment of the observed bands in the FTIR spectra. The results of quantum-chemical calculations provide a complete interpretation of vibrational modes based on a good agreement with all details of the experimental spectra. |
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