摘要The molecule with Th symmetry is rare. A novel C60-like molecule C48O12 with rareTh symmetry has been studied at the B3LYP/6-31G(d) level of theory. Its structural, electronic, vibrational, NMR, and thermodynamic properties have been calculated at the B3LYP/6-31G(d) level of theory. Vibrational modes have been assigned according to their symmetry. There are 73 independent vibrational modes: 22 IR-active modes with Tu symmetry and 37 Raman-active modes with Ag, Eg andTg symmetry, respectively. The heat of formation has been calculated by using isodesmic reactions, 765.7 kJ mol-1. According to the heat of formation and the HOMO-LUMO gap, C48O12 with rare Th symmetry is more stable than C60.
Abstract：The molecule with Th symmetry is rare. A novel C60-like molecule C48O12 with rareTh symmetry has been studied at the B3LYP/6-31G(d) level of theory. Its structural, electronic, vibrational, NMR, and thermodynamic properties have been calculated at the B3LYP/6-31G(d) level of theory. Vibrational modes have been assigned according to their symmetry. There are 73 independent vibrational modes: 22 IR-active modes with Tu symmetry and 37 Raman-active modes with Ag, Eg andTg symmetry, respectively. The heat of formation has been calculated by using isodesmic reactions, 765.7 kJ mol-1. According to the heat of formation and the HOMO-LUMO gap, C48O12 with rare Th symmetry is more stable than C60.
刘奉岭;姜永芳;米利. DFT Study on the Heterofullerene C48O12 with rare Th symmetry[J]. , 2012, 31(11): 1627-1633.
LIU Feng-Ling;JIANG Yong-Fang;MI Li. DFT Study on the Heterofullerene C48O12 with rare Th symmetry. , 2012, 31(11): 1627-1633.
2012, Vol. 31 
