Energetics and bonding study of hexamethylenetetramine and fourteen related cage molecules: An ab initio G3(MP2) investigation

Abstract

The ab initio G3(MP2)method has been applied to hexamethylenetetramine (HMT) and fourteen related cage systems. The agreement between the calculated and experimental molecular dimensions, which are available for five of the 15 cage species, ranges from satisfactory to excellent. In addition, the G3(MP2) heat of formation at 298 K for HMT is in excellent accord with experimental results. Hence, the calculated heats of formation for the other 14 cage systems should be reliable estimates.

Keywords

• hexamethylenetetramine ab initio calculations
• heats of formation
• Gaussian-3 calculations