Jornal de Ciências Teóricas e Computacionais
Acesso livre

Abstrato

Theoretical Investigation of the Molecular Structure, Vibrational Spectra, NMR, UV, NBO Analysis, Homo and Lumo Analysis of 2-(1-Piperazinyl) Ethanol

Mekala R, Mathammal R and Sangeetha M

Quantum chemical calculation of geometries and vibrational wavenumbers of 2-(1-piperazinyl) ethanol in a ground state level are carried out by using density functional theory (DFT/B3LYP) method with 6-31+G(d,p)basis set. The harmonic vibrational frequencies are calculated and scaled values have been compared with experimental FTIR, FT-RAMAN spectra. The stability of the molecule arising from hyper conjugative interaction and the charge delocalization has been analyzed using natural bond orbital (NBO) analysis. A study on the electronic properties such as HOMO and LUMO energies are performed by time-dependent DFT (TD-DFT). NLO property of the title compound is calculated. The 1H and 13C NMR chemical shifts of the molecule are calculated by the gauge independent atomic orbitals method. The mapping of electrostatic potential energy surface (MEP) is performed for the title compound.