Quantum mechanical analysis, spectroscopic (FT-IR, FT-Raman, UV-Visible) study, and HOMO-LUMO analysis of (1S,2R)-2-amino-1-phenylpropan-1-ol using Density Functional Theory

Add time:09/04/2019    Source:sciencedirect.com

In this study, the Fourier Transform Infrared (FT-IR) and FT-Raman of (1S,2R)-2-amino-1-phenylpropan-1-ol (abbreviated as 2APPO) have been recorded in the regions 4000-100 cm− 1 and 4000–400 cm− 1, respectively. A complete assignment and analysis of the fundamental vibrational modes of the molecule were carried out. The observed fundamental modes have been compared with the harmonic vibrational frequencies computed using DFT (B3LYP) method by employing 6-31 ++G(d,p) basis set. The vibrational studies were interpreted in terms of potential energy distribution. This study is extended to the HOMO - LUMO analysis to calculate the HOMO and LUMO energy gap (Δ), Ionization potential (I), Electron Affinity (A), Global Hardness (η), Chemical Potential (μ), Global Electrophilicity (ω) and the calculated HOMO, LUMO energy reveals shows that the charge transfers occurring within the molecule. In the thermodynamic properties of the 2APPO compound have been calculated at different temperatures and the results reveal that the standard heat capacities (Cp,m), standard entropies (Sm) and standard enthalpy changes (Hm) increase with rise in temperature.

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