Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine

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. Electronic supplementary material The online version of this article (10.1007/s11082-020-02617-w) contains supplementary material, which is available to authorized users.

Electronic Structures and Reactivities of COVID-19 Drugs: A DFT Study

“…Frontier Molecular Orbitals (FMOs) are important parameters used to understand the distribution of electrophilic regions of molecules and their chemical interaction parts with other molecules. 41,42 The chemical reactivity of a molecule can be determined by using the energy gap value of frontier orbitals (ΔE). A small energy gap indicates a more reactive molecule.…”