{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T04:58:50Z","timestamp":1787029130198,"version":"build-2736575974"},"reference-count":38,"publisher":"MDPI AG","issue":"18","license":[{"start":{"date-parts":[[2025,9,15]],"date-time":"2025-09-15T00:00:00Z","timestamp":1757894400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"General System of Royalties (SGR)","award":["BPIN 20211000100130"],"award-info":[{"award-number":["BPIN 20211000100130"]}]},{"name":"Vice-Rectorate for Research","award":["BPIN 20211000100130"],"award-info":[{"award-number":["BPIN 20211000100130"]}]},{"name":"Doctoral Program in Physical Sciences of the SUE-CARIBE Network","award":["BPIN 20211000100130"],"award-info":[{"award-number":["BPIN 20211000100130"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>This theoretical work investigates the linear (absorption and emission) and nonlinear (first hyperpolarizability and TPA) optical properties of donor\u2013\u03c0\u2013acceptor (D\u2013\u03c0\u2013A) molecular architectures based on functionalized benzoxazoles, with potential applications in optoelectronic technologies such as OLEDs and solar cells. Four \u03c0-conjugated compounds were studied in the gas phase and in polar (methanol) and nonpolar (toluene) solvents, employing DFT with the B3LYP and CAM-B3LYP functionals and the 6-311++G(d,p) basis set, as implemented in Gaussian and Dalton. The results reveal that the chemical environment induces spectral shifts and modulates the intensity of electronic transitions. In particular, the compound 2-((4-((5-nitro-2-oxo-1,3-benzoxazol-3(2H)-yl)amino)phenyl)methyl)-1,3-benzoxazole exhibited outstanding behavior in methanol, with a significant increase in dipole moment, polarizability, and first hyperpolarizability (static and dynamic at 1064 nm), reaching a TPA cross-section close to 150 GM. These findings highlight the key role of ionic substituents in tuning the optical response of \u03c0-conjugated systems and underscore their potential as functional materials for high-performance light-emitting and energy-conversion devices.<\/jats:p>","DOI":"10.3390\/molecules30183737","type":"journal-article","created":{"date-parts":[[2025,9,15]],"date-time":"2025-09-15T10:51:33Z","timestamp":1757933493000},"page":"3737","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["DFT Study of Functionalized Benzoxazole-Based D\u2013\u03c0\u2013A Architectures: Influence of Ionic Fragments on Optical Properties and Their Potential in OLED and Solar Cell Devices"],"prefix":"10.3390","volume":"30","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5572-3359","authenticated-orcid":false,"given":"Edwin","family":"Rivera","sequence":"first","affiliation":[{"name":"Optical Spectroscopy and Laser Research Group (GEL), Department of Physics, Universidad Popular del Cesar, Sabanas Campus, Diagonal 21 No. 29-56, Sabanas del Valle, Valledupar 200005, Cesar, Colombia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-8182-1522","authenticated-orcid":false,"given":"Ronal","family":"Ceballo","sequence":"additional","affiliation":[{"name":"Optical Spectroscopy and Laser Research Group (GEL), Department of Physics, Universidad Popular del Cesar, Sabanas Campus, Diagonal 21 No. 29-56, Sabanas del Valle, Valledupar 200005, Cesar, Colombia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Oscar","family":"Neira","sequence":"additional","affiliation":[{"name":"Optical Spectroscopy and Laser Research Group (GEL), Department of Physics, Universidad Popular del Cesar, Sabanas Campus, Diagonal 21 No. 29-56, Sabanas del Valle, Valledupar 200005, Cesar, Colombia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9460-2250","authenticated-orcid":false,"given":"Oriana","family":"Avila","sequence":"additional","affiliation":[{"name":"Optical Spectroscopy and Laser Research Group (GEL), Department of Physics, Universidad Popular del Cesar, Sabanas Campus, Diagonal 21 No. 29-56, Sabanas del Valle, Valledupar 200005, Cesar, Colombia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1471-6790","authenticated-orcid":false,"given":"Ruben","family":"Fonseca","sequence":"additional","affiliation":[{"name":"Optical Spectroscopy and Laser Research Group (GEL), Department of Physics, Universidad Popular del Cesar, Sabanas Campus, Diagonal 21 No. 29-56, Sabanas del Valle, Valledupar 200005, Cesar, Colombia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,9,15]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s11082-024-07072-5","article-title":"A comparative study on the impact of cation replacements on the structural, optoelectronic and thermodynamic characteristics of hexafluorides red phosphors Cs2MF6 (M = C, Ge, Pb, Si) using first-principles calculations: A prospect for warm-white LEDs (w-LEDs) applications","volume":"56","author":"Abbas","year":"2024","journal-title":"Opt. 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