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Quantum Chemical Investigation of Structural, Spectroscopic, Electronic and Nonlinear Optical Properties of Gefitinib Using DFT | ||
| Progress in Physics of Applied Materials | ||
| دوره 7، شماره 1 - شماره پیاپی 14، مرداد 2027، صفحه 27-36 اصل مقاله (1.09 M) | ||
| نوع مقاله: Original Article | ||
| شناسه دیجیتال (DOI): 10.22075/ppam.2026.40899.1215 | ||
| نویسندگان | ||
| Atul Kumar Shukla1؛ Anchal Srivastava1؛ Mritunjai Mishra2؛ Sunil Kumar Mishra3؛ Nitin Dwivedi1؛ R K Shukla* 1 | ||
| 1Department of Physics,University of Lucknow, Lucknow-226007, India | ||
| 2Department of Physics,Siddharth University, Siddharthnagar, Uttar Pradesh, India | ||
| 3Department of Chemistry,M. L. K. (PG) College, Balrampur, Uttar Pradesh, India | ||
| تاریخ دریافت: 26 فروردین 1405، تاریخ بازنگری: 01 خرداد 1405، تاریخ پذیرش: 15 خرداد 1405 | ||
| چکیده | ||
| Gefitinib, a well-known epidermal growth factor receptor (EGFR) tyrosine kinase inhibitor used in the treatment of non-small cell lung cancer, was investigated in this study using density functional theory (DFT). The molecular structure was optimized at the B3LYP/6-311G(d,p) level of theory, and the absence of imaginary frequencies confirmed the stability of the optimized structure. Vibrational analysis provided detailed insight into the characteristic functional groups of the molecule. The electronic properties were analyzed using frontier molecular orbital analysis. The HOMO and LUMO energies were calculated to be −6.0734 eV and −1.8243 eV, respectively, with an energy gap of 4.2491 eV, indicating the good kinetic stability of the molecule. TD-DFT studies demonstrated a main absorption band at approximately 325 nm, which was mainly attributed to π → π* electronic transitions in the conjugated quinazoline framework. Solvent-phase analysis using the PCM model revealed a slight red shift in the absorption wavelength, confirming the effect of solvation on the electronic excitation characteristics of gefitinib. The calculated nonlinear optical parameters showed significant polarizability and first hyperpolarizability values, which can be attributed to effective intramolecular charge transfer and extended π-conjugation. | ||
| کلیدواژهها | ||
| Density Functional Theory (DFT)؛ Gefitinib؛ Vibrational Spectroscopy؛ Frontier Molecular Orbitals؛ Molecular Electrostatic Potential؛ Density of States؛ Nonlinear Optical Properties؛ Non-Covalent Interactions | ||
| مراجع | ||
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آمار تعداد مشاهده مقاله: 11 تعداد دریافت فایل اصل مقاله: 28 |
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