title: Molecular structure and spectroscopic characterization of ethyl 4-aminobenzoate with experimental techniques and DFT quantum chemical calculations.
abstract: The FT-IR and FT-Raman spectra of ethyl 4-aminobenzoate (EAB) in the solid phase were recorded. The fundamental vibrational wavenumbers, intensities of vibrational bands and the optimized geometrical parameters of the compound were evaluated using DFT (B3LYP) method with 6-311++G(d,p) basis set. The stable geometry of the compound was determined from the potential energy surface scan. Complete vibrational assignments and Natural Bond Orbital (NBO) analysis for the title compound were carried out. The assignments of the vibrational spectra were carried out with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field (SQMFF) methodology. The molecule orbital contributions were studied by using the total (TDOS), partial (PDOS), and overlap population (OPDOS) density of states. UV-visible spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies were performed by time-dependent DFT (TD-DFT) approach. Mulliken population analysis on atomic charges were also calculated. Besides, molecular electrostatic potential (MEP) and thermodynamic properties were performed.
authors.affiliation: Department of Applied Physics, Sri Venkateswara College of Engineering, Sriperumbudur 602 105, Tamil Nadu, India.
authors.forename: S
authors.initials: S
authors.lastname: Muthu
authors.forename: E Isac
authors.initials: EI
authors.lastname: Paulraj
mesh_terms: D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D062366:para-Aminobenzoates / Q000737:chemistry*
chemical_list: D062366:para-Aminobenzoates