Journal of Physical Chemistry A, Vol.105, No.21, 5232-5241, 2001
Intramolecular effects and relative stabilities of conformers of gaseous glycine
Thirteen conformers of nonionized glycine identified previously in ab initio correlated calculations at the MP2/6-311++G** level of theory are investigated by means of the atoms in molecules (AIM) theory. The study focuses on properties directly derived from the electron density rho (r). The topological features of p(r) are used to identify intramolecular hydrogen bonds in some structures. The intramolecular effects related with the stability of every conformer are explored by analyzing the potential energy contributions arising from the molecular fragments NH2, CH2, CO, and OH computed within the AIM framework. This study of intramolecular interactions using information provided by the rho (r) complements previous studies on glycine based on traditional empirical considerations and may be valuable for further studies on more complex amino acids.