DFT study of structural, electronic, vibrational, and magnetic properties of the chirality cage-like molecule C24O12 |
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| Authors: | Liu Feng-Ling Wang Chen-Hui |
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| Institution: | College of Chemistry, Chemical Engineering and Materials Science, Engineering Research Center of Pesticide and Medicine Intermediate Clean Production, Ministry of Education, Shandong Normal University, Jinan 250014, People's Republic of China. |
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| Abstract: | Bonding, vibrational and magnetic properties of the cage-like molecule C(24)O(12) are studied by DFT calculations. Infrared- and Raman-active vibrational frequencies of the cage-like molecule C(24)O(12) are assigned. Two (13)C and one (17)O nuclear magnetic resonance (NMR) spectral signals of the cage-like molecule C(24)O(12) are characterized. Heat of formation of the cage-like molecule C(24)O(12) is estimated. Compared to C(60) and the cage-like molecule C(24)O(12), only from the thermodynamic points of view, C(24)O(12) is more stable than C(60). Thus we believe that the cage-like molecule C(24)O(12) has sufficient stability to allow its experimental preparation. We proposed that it could be synthesized by using the condensation of molecules C(6)(OH)(6) and C(12)Cl(12). Since the symmetry of C(24)O(12) is D(6), it is a chiral molecule. |
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| Keywords: | Cage-like molecule C24O12 B3LYP/6-31G* Vibrational frequency NMR Chiral molecule |
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