Density Functional Study of Intramolecular Proton Transfer and Vibrational Frequencies of Hydroxyaminogermanone

Abdulhakim A Ahmed

Abstract

The electronic structure and reactivity of hydroxyaminogermanone conformers were studied in the gas phase by density functional theory. Seven minimum structures (1-7) and six transition states (TSs) were located. The global isomeric structure was 2 at the B3LYP/6-311++G (d,p) level of theory. The natural bond orbital (NBO) analysis reveals that there is a strong interaction nO2*N3−Ge1 in the most studied compounds, for example, the second order energy for 3 is 14.05 kcal/mol. The 3d orbitals of germanium have little importance in bonding for the molecules. The charge density values strongly support the assumption that bonding between Germanium atom and Oxygen, nitrogen atoms are ionic, whereas N-H and O-H bonds are maintained the covalent bond nature. The computed harmonic frequencies results were in good agreement with available experimentally reported values. The shift in N-H and O-H towards the lower frequency attributed to the intramolecular hydrogen bonding. The calculated vibrational frequencies for symmetrical and asymmetrical stretching modes of GeH2 are located at 1975 and 1955 cm-1 respectively.