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Density functional theory and phytochemical study of Pistagremic acid

Author:
Ullah, Habib   Rauf, Abdur   Ullah, Zakir   Fazl-i-Sattar,    Anwar, Muhammad   Shah, Anwar-ul-Haq Ali   Uddin, Ghias   Ayub, Khurshid  


Journal:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy


Issue Date:
2014


Abstract(summary):

We report here for the first time a comparative theoretical and experimental study of Pistagremic acid (P.A). We have developed a theoretical model for obtaining the electronic and spectroscopic properties of P.A. The simulated data showed nice correlation with the experimental data. The geometric and electronic properties were simulated at B3LYP/6-31 G (d, p) level of density functional theory (DFT). The optimized geometric parameters of P.A were found consistent with those from X-ray crystal structure. Differences of about 0.01 and 0.15 angstrom in bond length and 0.19-1.30 degrees degree in the angles, respectively; were observed between the experimental and theoretical data. The theoretical vibrational bands of P.A were found to correlate with the experimental IR spectrum after a common scaling factor of 0.963. The experimental and predicted UV-Vis spectra (at B3LYP/6-31+G (d, p)) have 36 nm differences. This difference from experimental results is because of the condensed phase nature of P.A. Electronic properties such as Ionization Potential (I.P), Electron Affinities (E.A), co-efficient of highest occupied molecular orbital (HOMO), co-efficient of lowest unoccupied molecular orbital (LUMO) of P.A were estimated for the first time however, no correlation can be made with experiment. Inter-molecular interaction and its effect on vibrational (IR), electronic and geometric parameters were simulated by using Formic acid as model for hydrogen bonding in P.A. (C) 2013 Elsevier B.V. All rights reserved.


Page:
210-214


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