DFT study of structural, electronic, vibrational, and magnetic properties of the chirality cage-like molecule C24O12.
Bonding, vibrational and magnetic properties of the cage-like molecule C24O12 are studied by DFT calculations. Infrared- and Raman-active vibrational frequencies of the cage-like molecule C24O12 are assigned. Two 13C and one 17O nuclear magnetic resonance (NMR) spectral signals of the cage-like molecule C24O12 are characterized. Heat of formation of the cage-like molecule C24O12 is estimated. Compared to C60 and the cage-like molecule C24O12, only from the thermodynamic points of view, C24O12 is more stable than C60. Thus we believe that the cage-like molecule C24O12 has sufficient stability to allow its experimental preparation. We proposed that it could be synthesized by using the condensation of molecules C6(OH)6 and C12Cl12. Since the symmetry of C24O12 is D6, it is a chiral molecule.
Liu
Feng-Ling
FL
College of Chemistry, Chemical Engineering and Materials Science, Engineering Research Center of Pesticide, Ministry of Education, Shandong Normal University, Jinan 250014, People's Republic of China. sdliufl@sina.com
Wang
Chen-Hui
CH
D004583:Electrons; D037741:Fullerenes / Q000737:chemistry*; D008280:Magnetics; D008958:Models, Molecular; D008968:Molecular Conformation; D013055:Spectrophotometry, Infrared; D013237:Stereoisomerism; D013816:Thermodynamics; D014732:Vibration
D037741:Fullerenes