Can Cage Molecules exist in Space: Computational study on Hexamethylenetetramine and Analogous Molecules

Abstract

Hexamethylenetetramine HMT contains many applications. This project will study reactions, production, and possible detection of HMT formation in space and knowledge of the mechanism in which the formation HMT and similar compounds are formed by using computational methods, which is one of the best ways to study HMT formation. This project will focus on several aspects including reaction energy and transition state as well as checking the structure of the HMT compound. The enthalpy of the formation of HMT and the compounds involved in the reaction will be calculated and compared with other particles in space. Also, HMT calculations will be performed with different level of theory and basis sets to check the structure energy, study the mechanism of HMT composition, and study HMT formation if the nitrogen component is replaced by phosphorous component in the interstellar medium.