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.

">
0 Contact Us

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

References
[1]. Al Shaabani, Y. A., Kadhim, B. B., & Jasim, F. H. (2016). Structural and electronic properties of theophyllineinpdiamantane drug carrier. American Scientific Research Journal for Engineering, Technology, and Sciences, 19(1), 130-141.
[2]. Barnes, P. J. (2013). Theophylline. American Journal of Respiratory and Critical Care Medicine, 188(8), 901-906.
[3]. Bhuvaneswari, R., Bharathi, M. D., Anbalagan, G., Chakkaravarthi, G., & Murugesan, K. S. (2018). Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), NBO, HOMO and LUMO analysis of morpholinium oxalate by density functional method. Journal of Molecular Structure, 1173, 188-195.
[4]. Bouchoucha, A., Zaater, S., Bouacida, S., Merazig, H., & Djabbar, S. (2018). Synthesis and characterization of new complexes of nickel (II), palladium (II) and platinum (II) with derived sulfonamide ligand: Structure, DFT study, anti bacterial and cytotoxicity activities. Journal of Molecular Structure, 1161, 345-355.
[5]. Demircioğlu, Z., Kaştaş, Ç. A., & Büyükgüngör, O. (2015). Theoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2-((4-hydroxy-2-methylphenylimino) methyl)- 3-methoxyphenol. Journal of Molecular Structure, 1091, 183-195.
[6]. Demircioğlu, Z., Özdemir, F. A., Dayan, O., Şerbetçi, Z., & Özdemir, N. (2018). Synthesis, X-ray diffraction method, spectroscopic characterization (FT-IR, 1H and 13C NMR), antimicrobial activity, Hirshfeld surface analysis and DFT computations of novel sulfonamide derivatives. Journal of Molecular Structure, 1161, 122-137.
[7]. Ebisuzaki, Y., Boyle, P. D., & Smith, J. A. (1997). Methylxanthines. I. Anhydrous Theophylline. Acta Crystallographica Section C, 53(6), 777-779. https://doi.org/ 10.1107/S0108270197001960
[8]. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., ... & Nakatsuji, H. (2019). Gaussian09 (Revision E) [Computer Software]. Wallington, USA: Gaussian Inc.
[9]. Fucke, K., McIntyre, G. J., Wilkinson, C., Henry, M., Howard, J. A., & Steed, J. W. (2012). New insights into an old molecule: Interaction energies of theophylline crystal forms. Crystal Growth & Design, 12(3), 1395-1401.
[10]. Kakkar, S., Bhattacharya, B., Reddy, C. M., & Ghosh, S. (2018). Tuning mechanical behaviour by controlling the structure of a series of theophylline co-crystals. CrystEngComm, 20(8), 1101-1109.
[11]. Kirste, B. (2016). Applications of density functional theory to theoretical organic chemistry. Chemical Sciences Journal, 7(2), 127. https://doi.org/10.17169/ refubium-20041
[12]. Lu, T., & Chen, F. (2012). Multiwfn: A multifunctional wave function analyzer. Journal of Computational Chemistry, 33(5), 580-592.
[13]. Novena, L. M., Kumar, S. S., Athimoolam, S., Saminathan, K., & Sridhar, B. (2017). Single crystal, vibrational and computational studies of Theophylline (a bronchodilator drug) and its chloride salt. Journal of Molecular Structure, 1133, 294-306.
[14]. Prabhaharan, M., Prabakaran, A. R., Gunasekaran, S., & Srinivasan, S. (2015). DFT studies on vibrational spectra, HOMO–LUMO, NBO and thermodynamic function analysis of cyanuric fluoride. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136, 494-503.
[15]. Rahmani, R., Boukabcha, N., Chouaih, A., Hamzaoui, F., & Goumri-Said, S. (2018). On the molecular structure, vibrational spectra, HOMO-LUMO, molecular electrostatic potential, UV–Vis, first order hyperpolarizability, and thermodynamic investigations of 3-(4-chlorophenyl)-1- (1yridine-3-yl) prop-2-en-1-one by quantum chemistry calculations. Journal of Molecular Structure, 1155, 484- 495.
[16]. Ramya, T., Gunasekaran, S., & Ramkumaar, G. R. (2013). Density functional theory, restricted Hartree–Fock simulations and FTIR, FT-Raman and UV–Vis spectroscopic studies on lamotrigine. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 114, 277-283.
[17]. Raza, K., Kumar, P., Ratan, S., Malik, R., & Arora, S. (2014). Polymorphism: The phenomenon affecting the performance of drugs. SOJ Pharmacy & Pharmaceutical Sciences, 1(2), 1-10.
[18]. Salihović, M., Huseinović, Š., Špirtović-Halilović, S., Osmanović, A., Dedić, A., Ašimović, Z., & Završnik, D. (2014). DFT study and biological activity of some methylxanthines. Bulletin of the Chemists and Technologists of Bosnia and Herzegovina, 42, 31-36.
[19]. Shafieyoon, P., Mehdipour, E., & Mary, Y. S. (2019). Synthesis, characterization and biological investigation of glycine-based sulfonamide derivative and its complex: Vibration assignment, HOMO–LUMO analysis, MEP and molecular docking. Journal of Molecular Structure, 1181, 244-252.
[20]. Zainuri, D. A., Arshad, S., Khalib, N. C., Razak, I. A., Pillai, R. R., Sulaiman, S. F., ... & Panicker, C. Y. (2017). Synthesis, XRD crystal structure, spectroscopic character ization (FT-IR, 1H and 13C NMR), DFT studies, chemical reactivity and bond dissociation energy studies using molecular dynamics simulations and evaluation of antimicrobial and antioxidant activities of a novel chalcone derivative,(E)-1-(4-bromophenyl)-3-(4-iodophenyl) prop-2-en-1-one. Journal of Molecular Structure, 1128, 520-533.
[21]. Zhang, S., & Fischer, A. (2011). A monoclinic polymorph of theophylline. Acta Crystallographica Section E: Structure Reports Online, 67(12). https://doi.org/10.1107 /S1600536811047532
If you have access to this article please login to view the article or kindly login to purchase the article

Purchase Instant Access

Single Article

North Americas,UK,
Middle East,Europe 		India Rest of world
USD EUR INR USD-ROW
Pdf 35 35 200 20
Online 35 35 200 15
Pdf & Online 35 35 400 25
ADD TO CART

Options for accessing this content:
  • If you would like institutional access to this content, please recommend the title to your librarian.
    Library Recommendation Form
  • If you already have i-manager's user account: Login above and proceed to purchase the article.
  • New Users: Please register, then proceed to purchase the article.
Submit New Paper Track Paper Status Buy Journal Track Your Subscription Journal Archive
Authors Institutions/Librarians Agents Conferences
About Us Contact FAQ Terms and Conditions Privacy Policy Refund & cancellation Policy