ArticleOptical and quantum electronics2020
Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine.
Article in Optical and quantum electronics, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
5 citing papers in PubMed, 13 citations in OpenAlex.
- Theoretical Analysis of Electronic, Vibrational Properties, and Noncovalent Interactions in Methylxanthines: Monomers to Antiparallel Dimers.ACS omega · 2026Article
- Separation and Determination of Theobromine and Caffeine in Cocoa Beans Extract Using TLC-SERS: Identification and Computational Insights.Analytical science advances · 2025Article
- The Potential of Plant Extracts Used in Cosmetic Product Applications-Antioxidants Delivery and Mechanism of Actions.Antioxidants (Basel, Switzerland) · 2024Review
- Styrene monomer as potential material for design of new optoelectronic and nonlinear optical polymers: density functional theory study.Royal Society open science · 2024Article
- A Disposable Sensor Chip Using a Paste Electrode with Surface-Imprinted Graphite Particles for Rapid and Reagentless Monitoring of Theophylline.Molecules (Basel, Switzerland) · 2022Article
Corrections and comments
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Authors and funding
7 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
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.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.