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  • Open Daily: 10am - 10pm
    Alley-side Pickup: 10am - 7pm

    3038 Hennepin Ave Minneapolis, MN
    612-822-4611

Open Daily: 10am - 10pm | Alley-side Pickup: 10am - 7pm
3038 Hennepin Ave Minneapolis, MN
612-822-4611
Computational study of 5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine

Computational study of 5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine

Prashanth, Jyothi
Ramaiah, Konakanchi

Paperback

Chemistry

ISBN10: 620765062X
ISBN13: 9786207650620
Publisher: LAP Lambert Academic Publishing
Published: Aug 21 2025
Pages: 80
Weight: 0.26
Height: 0.19 Width: 6.00 Depth: 9.00
Language: English
The experimental FT-Raman and FT-IR, UV-Visible, and fluorescence spectrum of 5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine (MPODA) has been recorded. Using Density Function Theory (DFT) quantum chemical parameters like most optimized geometrical parameters, vibrational frequencies, HOMO and LUMO orbitals with their energy gap, Ionization potential (I), electron affinity (A), hardness (η), softness (σ), chemical reactivity and NBO analysis has been determined to understand the charge transfer and resonance of electron density within the molecule. The theoretically obtained vibrational assignments are compared with experimental data. The RMS error obtained is 7.21 employing the Molvib-x program. Furthermore, the polarizability, dipole moment and first hyperpolarizability of the molecule have been recorded and observed that it is a good NLO material. The thermodynamic and Mulliken atomic population analysis was also carried out and the results are reported. In addition, molecular docking studies are performed against the in vitro anticancer protein receptor EGFR (epidermal growth factor), and has a favorable binding affinity value of -7.52 kcal/mol.

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