Theoretical Study on Two C_(16)H_(12)O_4 Isomers of Derivatives of Pagodane

1 NTRODUCTION Pagodane (1.1.1.1]-pagodane) is the trivial name assigned to the D2h-symmetry undecacyclic poly- quinane undecacyclo-9.9.0.01,5.02,12.02,18.03,7.06,10. 08,12.011,15.013,17.316,20]-eicosane (Fig. 1). It has been synthesized1] and subsequently studied by Prinzbach and co-workers for more than twenty years2, 3]. Des- cribed as a waxy solid melting without decomposi-tion and stable to at least 600 ℃ in gas phase, pa- godane is interesting for its exotic structure and as an…

Theoretical Study on Two C16H12O4 Isomers of Derivatives of Pagodane

Two C16H12O4 isomers of derivatives of pagodane were firstly reported and studied by using DFT method. Geometries, energies, and vibrational frequencies have been calculated for the two C16H12O4 isomers with pagodane-like structures at the B3LYP/6-31G** level of theory. Symmetries of isomer 1 and 2 are D2h and D2d, respectively. Heats of formation for the two C16H12O4 isomers have been estimated in this paper. According to the heats of formation, the two C16H12O4 isomers are more stable than pagodane. Heats of formation as well as the vibrational analysis indicate that the two C16H12O4 isomers enjoy sufficient stability to allow for the experi- mental preparation.