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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.

SUBMITTER: Ejuh GW 

PROVIDER: S-EPMC7603795 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature

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

Ejuh G W GW   Ndjaka J M B JMB   Tchangnwa Nya F F   Ndukum P L PL   Fonkem C C   Tadjouteu Assatse Y Y   Yossa Kamsi R A RA  

Optical and quantum electronics 20201101 11


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, electri  ...[more]

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