DFT study on two isomers of molecule C24H16: Two hexaprismanes linked by four carbon–carbon single bonds

Abstract: Quantum-chemical calculations on two isomers of molecule C24H16 in which two hexaprismanes are linked by four carbon–carbon single bonds have been performed using density functional theory (DFT) method. The geometric structures, vibrational frequencies, and vertical ionization energy as well as vertical electron affinity of isomer I and isomer II have been obtained at the B3LYP/6-31G∗∗ level of theory. Meanwhile, the present paper has also computed the enthalpies of formation and strain energies for two isomers so as to evaluate their stability from a thermodynamic point of view. [Copyright &y& Elsevier]