7H8N4O2 and lattice parameters of a=24.612 Å, b=3.8302 Å, c=8.5010 Å and α=β=γ=90°. Geometry optimization calculation has been performed to obtain the equilibrium structure of C7H8N4O2 molecular system. Moreover, the optimized geometry structure has been used to calculate the electronic properties (i.e., total energies, frontier molecular orbital energies, atomic charges, and others) of the studied molecular system. The calculated total energies obtained from DFT/B3LYP/6-31G method is -17438.43 eV, while from DFT/B3LYP/6-31G** method is -17444.53 eV. The HOMO-LUMO energy gaps of C7H8N4O2 molecular system are 5.00 eV and 5.12 eV respectively for DFT/B3LYP/6-31G and DFT/B3LYP/6-31G** level of calculations. The molecular electrostatic potential (MEP) mapped plots obtained from both B3LYP/6-31G and B3LYP/6-31G** methods presented that the regions around the atoms of O1 and O2 possess the negative electrostatic potentials, while the positive electrostatic potential falls on the region of H7 atom. In addition, Fourier Transform Infrared (FT-IR) calculation is also included in this study.  All the findings of vibrational frequencies show no surprising feature and has been in accordance with the recorded data.

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FT-IR and Electronic Properties Investigations on Theophylline Molecular System: Density Functional Theory Calculation

Suh-Miin Wang*, Lee-Muei Chng **, Pek-Lan Toh ***
*-*** Engineering and Green Technology, Universiti Tunku Abdul Rahman, Kampar, Malaysia.
Periodicity:July - September'2020
DOI : https://doi.org/10.26634/jms.8.2.16456

Abstract

In this work, the Density Functional Theory (DFT) quantum mechanics computational method has been conducted on Theophylline molecular system. DFT/B3LYP/6-31G and DFT/B3LYP/6-31G** level of theories were implemented in the whole calculations. Theophylline (TP) compound chosen has the chemical formula of C7H8N4O2 and lattice parameters of a=24.612 Å, b=3.8302 Å, c=8.5010 Å and α=β=γ=90°. Geometry optimization calculation has been performed to obtain the equilibrium structure of C7H8N4O2 molecular system. Moreover, the optimized geometry structure has been used to calculate the electronic properties (i.e., total energies, frontier molecular orbital energies, atomic charges, and others) of the studied molecular system. The calculated total energies obtained from DFT/B3LYP/6-31G method is -17438.43 eV, while from DFT/B3LYP/6-31G** method is -17444.53 eV. The HOMO-LUMO energy gaps of C7H8N4O2 molecular system are 5.00 eV and 5.12 eV respectively for DFT/B3LYP/6-31G and DFT/B3LYP/6-31G** level of calculations. The molecular electrostatic potential (MEP) mapped plots obtained from both B3LYP/6-31G and B3LYP/6-31G** methods presented that the regions around the atoms of O1 and O2 possess the negative electrostatic potentials, while the positive electrostatic potential falls on the region of H7 atom. In addition, Fourier Transform Infrared (FT-IR) calculation is also included in this study.  All the findings of vibrational frequencies show no surprising feature and has been in accordance with the recorded data.

Keywords

 Density Functional Theory, 1,3-Dimethylxanthine, Geometry Structure, Electronic Properties, FT-IR

How to Cite this Article?

 Wang, S. M., Chng, L. M., and Toh, P. L. FT-IR and Electronic Properties Investigations on Theophylline Molecular System: Density Functional Theory Calculation. i-manager's Journal on Material Science, 8(2), 1-8. https://doi.org/10.26634/jms.8.2.16456

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