Sharif Digital Repository

Present work focuses on the influence of Heteroatom(s) on the bacisity of specific group of amines through the intramolecular hydrogen bonding. This group includes Aza-Crown Ethers specifically. We used Spartan and Gaussian packages to gain optimized structures for all compounds in order to explore the influence of the intramolecular hydrogen bonding on the bacisity of amines. All the gas phase optimizations and energy calculations were performed at the DFT/B3LYP/6-311++G(d,p) level of theory. The Hf/6-31+G(d,p) level was used for all single point calculations in the solution phase. As commonly used solvents in organic and biological reactions, the solution phase calculations were carried...