Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules
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Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine G. W. Ejuh1,2 · J. M. B. Ndjaka3 · F. Tchangnwa Nya4 · P. L. Ndukum5 · C. Fonkem3 · Y. Tadjouteu Assatse3 · R. A. Yossa Kamsi3 Received: 22 July 2020 / Accepted: 21 October 2020 © Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract RHF and DFT (wB97XD and B3LYP) methods with the 6-31++G** basis set have been used to study structural, optoelectronic and thermodynamic properties of Theophylline and Theobromine. Dipole moment, average polarizability, anisotropy, first-order molecular hyperpolarizability, second-order molecular polarizability, HOMO and LOMO energy gap, molar refractivity, chemical hardness, chemical softness, electronic chemical potential, electronegativity, electrophilicity index, dielectric constant, electric susceptibility, refractive index and their thermodynamic properties have equally been calculated. To understand the vibrational analysis of our system, IR and RAMAN frequencies were calculated and described. Results reveal that molecules can have applications in linear and nonlinear optical devices, photonic devices and in molecular electronics. Equally, from dipole moment, average polarizability, anisotropy, first-order molecular hyperpolarizability, second-order molecular polarizability, HOMO and LOMO energy gap, molar refractivity, chemical hardness, chemical softness, electronic chemical potential, electronegativity, electrophilicity index and literature we suggest that Theophylline and Theobromine be consider as candidates for the treatment of COVID-19 and other respiratory diseases. Keywords Methyxanthines · Optoelectronics · Molecular electronics · Thermodynamic properties · Linear and nonlinear optical properties
1 Introduction Xanthine is a purine base found in most human body tissues and fluids and in other organisms. It is found in muscle tissue, liver spleen, pancreas and other organs as well as in the urine. It is formed during the degradation of adenosine monophosphate. It is created from
Electronic supplementary material The online version of this article (https://doi.org/10.1007/s1108 2-020-02617-w) contains supplementary material, which is available to authorized users. * G. W. Ejuh [email protected] Extended author information available on the last page of the article
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guanine by guanine deaminase. Xanthine is produced naturally by both plants and animals. Methylxanthines are a unique class of drug that are derived from the purine base xanthine. They are a group of naturally occurring agents present as caffeine, theophylline and theobromine. Naturally, they occur in substances found in coffee, tea, chocolate and related foodstuffs (Waller and Sampson 2018). Caffeine is found in coffee beans tea leaves, cacao seeds, beans and kola nuts; theophylline is found in tea leaves; theobromine is found in cacao seeds and beans. Methylxanthin
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