Intra-molecular dihydrogen bond in the amino acid

Abstract

There has been much attention on unconventional hydrogen bond in literature, particularly on intermolecular dihydrogen bond. But there is less attention on intra-molecular dihydrogen bond. In this research, we have tried to find some rules in these types of interactions. Since, the investigations around life sciences are helpful, amino acids have chosen. There are important molecules in biology, biochemistry and medicine. In order to investigate the behavior of silicon atom in comparison with carbon, silicon derivatives of amino acids are taken into considerations. All ab initio calculations are done at B3lyp/6-311G** level of theory. The existences of dihydrogen bond in above species are also investigated by donor–acceptor interactions of Natural Bond Orbital analysis. We have found that some amino acids with intra-molecular dihydrogen bond are stable than original compound between 0.5 and 5 kcal/mole.