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Effect of substitutions on the electronic properties of acetylsalicylic acid

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Abstract

Molecular modeling among the most promising techniques in a so called computer-aided drug design. Accordingly, a model based on molecular modeling is established in order to study the substitutional impact upon electronic properties of acetylsalicylic acid which is commonly known as aspirin. Each model structure is subjected to calculation using DFT at B3LYP/6-31G(d,p) model. The reactivity of aspirin is highly affected by several additives, such as NH2, Cl and CN groups. Such behavior constructs a highly sensitive tunable molecule that can be fulfilled in promising applications. Molecular electrostatic potential (MESP) is chosen to show either electrophilic or nucleophilic aspirin interplays. Both IR and Raman spectra are efficiently varied by S, CN, Se and Cl functionalization additions.

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Authors and Affiliations

  1. Biophysics Branch, Physics Department, Faculty of Science, Ain Shams University, 11566, Cairo, Egypt

    Ahmed M. Bayoumy

  2. Tissue Culture and Cytogenetics Unit, Pathology Department, National Cancer Institute, Cairo University, Cairo, Egypt

    Yasmine O. Osman

  3. Physics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, 11757, Cairo, Egypt

    Hanan Elhaes

  4. Molecular Spectroscopy and Modeling Unit, Spectroscopy Department, National Research Centre, 33 El-Bohouth Str. 12622 Dokki, Giza, Egypt

    Medhat A. Ibrahim

  5. Molecular Modeling Simulation Lab, Department of Physics, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt

    Mohamed A.M. El-Mansy

  6. Condensed Matter Theory Group, Department of Physics, College of Science and Arts, Qassim University, Ar Rass, 51921, Saudi Arabia

    Mohamed A.M. El-Mansy

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  1. Ahmed M. Bayoumy
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  2. Yasmine O. Osman
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  3. Hanan Elhaes
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  4. Medhat A. Ibrahim
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  5. Mohamed A.M. El-Mansy
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Correspondence to Ahmed M. Bayoumy.

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Bayoumy, A.M., Osman, Y.O., Elhaes, H. et al. Effect of substitutions on the electronic properties of acetylsalicylic acid. Opt Quant Electron 53, 59 (2021). https://doi.org/10.1007/s11082-020-02725-7

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