STRONG INTRAMOLECULAR HYDROGEN BOND IN MOLECULAR CONFORMATION of 4-AMINO-2-IMINO-3-PENTEN AND NBO STUDY

All possible conformations of 4-amino-2-imino-3-penten (AIP) were fully optimized at MP2 and B3LYP levels with 6-31G** and 6-311++G** basis sets in order to obtain stability and relative hydrogen bond strength in these conformers. In the general structures, two of them are more stable than the other conformers and all of these levels predicted that the structure of iminoenamine1 is a global minimum. In non-hydrogen bonded systems each aminoimine conformer on average are about (2.2434 kcal/mol) more stable than iminoenamine counterpart with similar orientation. This conclusion is well supported by natural bond orbital analysis (NBO) results.

کلیدواژه ها:

NBO ، Intramolecular hydrogen bond ، Molecular conformation ، 4-amino-2-imino-3- penten