Jornal de Ciências Teóricas e Computacionais
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Abstrato

Spectroscopic Aspects, Structural Elucidation, Vibrational and Electronic Investigations of 2-Methoxy-1,3-Dioxolane: An Interpretation Based on DFT and QTAIM Approach

Prabaharan A and Xavier JR

Extensive vibrational spectroscopic investigations along with theoretical quantum chemical studies on 2-methoxy-1,3-dioxolane (MDOL) have been consummated. The experimentally observed spectral data (FT-IR and FT-Raman) of the title compound were compared with the spectral data obtained by DFT/B3LYP method. The 1H and 13C nuclear magnetic resonance (NMR) spectra were simulated by using the gauge independent atomic orbital (GIAO) method and the absolute chemical shifts related to TMS were compared with experimental spectra. The theoretical UV-Visible spectrum of the title compound was measured in different solvent and the electronic properties, such as excitation energies, oscillator strength and wavelengths were performed by time-dependent density functional theory (TD-DFT) approach. The kinetic stability of the molecule has been determined from the frontier molecular orbital (FMO) energy gap. Total density of state (TDOS) and partial density of state (PDOS) of the MDOL in terms of Mulliken population analysis Topological parameters at bond critical point have been analyzed in MDOL by Bader’s were calculated and analyzed. Reduced density gradient (RDG) of the MDOL was given to investigate interactions of the molecule.  ‘Atoms in molecules’ (AIM) theory in detail. In addition, the temperature dependence thermodynamic properties and magnetic susceptibility of MDOL were calculated with the help of DFT/ B3LYP method using 6-311++G(d,p) basis set.