title: Molecular structure and vibrational spectroscopic studies on 2-furanacetic acid monomer and dimer.
abstract: In this work, molecular geometries and fundamental vibrational frequencies of 2-furanacetic acid (2FAA) and its hydrogen bonded dimer were investigated using DFT/B3LYP method with 6-311++G(d,p) as basis set. The FT-infrared and FT-Raman spectra of the 2FAA compound were recorded in the region 4000-400 cm(-1). The theoretical wavenumbers were scaled and compared with experimental FT-IR and FT-Raman spectra. Complete vibrational assignments and analysis of the fundamental modes of monomer and dimer structures were performed on the basis of the potential energy distribution (PED) calculations. A study on the electronic properties, such as excitation energies, oscillator strength, wavelengths, HOMO and LUMO energies, are performed by time-dependent DFT (TD-DFT) approach. Molecular stability arising from hyperconjugative interactions and charge delocalization has been analyzed using Natural Bond Orbital (NBO) analysis. Topological parameters such an electron density and its Laplacian at bond critical points (BCP) of O-H and O⋯H contact bonds were analyzed in details with the help of the atoms in molecules (AIM) approach in order to study the intermolecular hydrogen bonding. The nonlinear optical properties of the title molecule have been investigated. Moreover, molecular electrostatic potential (MEP) surface was plotted for predicting sites and relative reactivities towards electrophilic and nucleophilic attack. The nonlinear optical properties were reported and compared with that of the urea. The thermodynamic properties like heat capacity, entropy, and enthalpy have been calculated for the molecule at different temperatures.
authors.affiliation: University of Monastir, Quantum Physics Laboratory, Faculty of Science, Monastir 5079, Tunisia.
authors.forename: H
authors.initials: H
authors.lastname: Ghalla
authors.affiliation: Department of Physics, BGCW College, Puducherry, India. Electronic address: govindarajan64@gmail.com.
authors.forename: M
authors.initials: M
authors.lastname: Govindarajan
authors.affiliation: Institute of Chemistry, University of Silesia, 9 Szkolna Street, 40-006 Katowice, Poland.
authors.forename: H T
authors.initials: HT
authors.lastname: Flakus
authors.affiliation: University of Monastir, Quantum Physics Laboratory, Faculty of Science, Monastir 5079, Tunisia.
authors.forename: N
authors.initials: N
authors.lastname: Issaoui
authors.affiliation: King Abdulaziz University, Faculty of Science, Saudi Arabia.
authors.forename: S J
authors.initials: SJ
authors.lastname: Yaghmour
authors.affiliation: University of Monastir, Quantum Physics Laboratory, Faculty of Science, Monastir 5079, Tunisia; King Abdulaziz University, Faculty of Science, Saudi Arabia.
authors.forename: B
authors.initials: B
authors.lastname: Oujia
mesh_terms: D019342:Acetic Acid / Q000737:chemistry*; D019281:Dimerization; D005663:Furans / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics
chemical_list: D005663:Furans; D019342:Acetic Acid
keywords: 2-Furanacetic acid; AIM analysis; DFT; HOMO–LUMO