Mapping the interaction energy surfaces of cyclic alkanes: Evaluating the transferability of an ab initio based potential model

摘要

Detailed interaction energy maps are computed for symmetric cyclopropane and tetrahedrane dimer systems using ab initio methods. Interaction energies of cubane and cyclohexane dimers are also reported. The global minimum energy structures of cyclopropane and tetrahedrane systems are both D_(3d) structures with energies of -1.850 and -2.171 kcal mol~(-1). The ability of NIPE potential model, based on ab initio nonbonding data of neopentane (N), isobutane (I), propane (P), ethane (E) and all their combinations [J.-P. Jalkanen, T. A. Pakkanen, Y. Yang, and R. L. Rowley, J. Chem. Phys. 118, 5474 (2003)] to predict the pair interaction energies of these strained cyclic hydrocarbons is also investigated. The difference between the energies predicted by NIPE and those obtained from the ab initio calculations increases with ring strain In general, NIPE values are in close agreement with the ab initio results for alkane ring structures having low ring strain.