On novel magnetic probe for fullerene characterization: Theoretical studies on NMR parameters of free and confined in fullerenes HD and H2 molecules |
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| Affiliation: | 1. University of Opole, Faculty of Chemistry, 48, Oleska Str., 45-052 Opole, Poland;2. Institute of Physical Chemistry, Polish Academy of Sciences, 44/52, Kasprzaka, Str., 01-224 Warsaw, Poland;3. Faculty of Chemical and Process Engineering, Warsaw University of Technology, 1, Waryńskiego Street, 00-065 Warszawa, Poland;1. Department of Physics, Science and Research Branch, Islamic Azad University, Tehran, Iran;2. Department of Physics, Shahid Rajaee Teacher Training University, Lavizan, Tehran 16788, Iran;1. Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran;2. Department of Chemistry, Payame Noor University, Tehran, Iran;3. Instituto de Química Médica (CSIC), Juan de la Cierva, 3, Madrid 28006, Spain;1. Department of Nanobiotechnology, Faculty of Biological Sciences, Tarbiat Modares University, Tehran, Iran;2. National Institute of Genetic Engineering and Biotechnology, Tehran, Iran;3. School of Biological Sciences, Institute for Research in Fundamental Sciences (IPM), Tehran, Iran;4. Department of Applied Mathematics, Faculty of Mathematical Sciences, Tarbiat Modares University, Jalal Ale Ahmad Highway, P.O. Box 14115-134, Tehran, Iran;1. Department of Medical Physics and Biomedical engineering, School of Medicine, Tehran University of Medical Science, Tehran, Iran;2. Research Center for Molecular and Cellular Imaging, Tehran University of Medical Sciences, Tehran, Iran;3. Department of Radiology, Johns Hopkins University, Baltimore, MD, USA;4. Department of Electrical & Computer Engineering, Johns Hopkins University, Baltimore, MD, USA;5. Electrical Engineering Department, Sharif University of Technology, Tehran, Iran;6. Department of Nuclear Medicine, Vali-Asr Hospital, Tehran University of Medical Sciences, Tehran, Iran |
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| Abstract: | Chemical characterization and separation of individual fullerenes from a raw reaction mixture need new and efficient tools, including rapid spectroscopic techniques. Recent “molecular surgery” synthesis of endohedral complexes of fullerenes with selected atoms and small molecules has opened a new path for experimental and theoretical studies on structural and spectroscopic properties of these molecular systems. Among them are fullerenes with molecular hydrogen confined within a nanoscale cavity.In this work we report on quantum-chemical prediction of nuclear magnetic shielding (and chemical shift) and indirect spin–spin coupling constant in free HD and H2 molecules, as well as models of confined dihydrogen using the coupled cluster with single and double excitations (CCSD) and density functional theory (DFT) levels of theory. Inspired with the recent experimental NMR studies on HD and H2 molecules confined inside C60 fullerene we systematically investigated the sensitivity of 1H nuclear magnetic shielding of H2 and indirect spin–spin coupling constant 1JHD in HD molecules to the interatomic separation in the gas phase, in the presence of benzene and inside fullerene cages of different size. The sensitivity of both NMR parameters to confinement is discussed in terms of very weak non-covalent interactions of HD and H2 with fullerene cage. |
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| Keywords: | Indirect nuclear spin–spin coupling constants HD molecule fullerene DFT CCSD(T) |
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