Structural, electronic, and magnetic properties of two isomers of C40O10 with cage-like structure

Bonding, vibrational and magnetic properties of two isomers of cage-like molecule C40O10 are studied by using hybrid DFT calculations at the B3LYP/6-31G* level of theory. Infrared- and Raman-active vibrational frequencies of two isomers of C40O10 are assigned. Three 13C and one 17O nuclear magnetic resonance (NMR) spectral signals of each isomer are characterized. Heat of formation of each isomer is estimated. Compared the stability of the two isomers of C40O10 with that of C60, only from the thermodynamic points of view, they are more stable than C60. Thus, we believe that they have sufficient stability to allow their experimental preparation. We proposed their synthesized route in this paper.