000168563 001__ 168563
000168563 005__ 20260211123807.0
000168563 0247_ $$2doi$$a10.1016/j.molstruc.2026.145493
000168563 0248_ $$2sideral$$a148020
000168563 037__ $$aART-2026-148020
000168563 041__ $$aeng
000168563 100__ $$aSultana, Shabnam
000168563 245__ $$aSynthesis, characterization, computational study and nonlinear absorption properties of 4-(2-aminomethyl)pyridinium dipicrate
000168563 260__ $$c2026
000168563 5203_ $$aA new picrate salt of nitrogen-rich 4-(2-aminomethyl)pyridinium (PA_4AP) has been successfully crystallized in 2:1 stoichiometry confirming the acid-base proton-transfer. The crystal lattice is marked by H-bond and π-stacking interactions leading to a supramolecular architecture where picrate anions are sandwiched in between the 4-(2-aminomethyl)pyridinium (4AP) cations. Characterization techniques like elemental analysis, PXRD, UV-vis, FT-IR, ESI-MS and 1H/13C-NMR spectroscopy have proved the crystallinity and purity of the complex salt. Then, nonlinear optical (NLO) properties of picric acid (HPA) and PA_4AP has been investigated in DMF solution by irradiating 532 nm Q-switched Nd:YAG nanosecond laser. The open aperture Z-scan curves indicate nonlinear absorption (NLA) behaviour in both the samples. The normalized transmittance (NT) dropped from 100% to 84% and 78% in PA and PA_4AP, respectively, indicating optical limiting (OL) response from both the samples. The NLA coefficient, ß (1.5 × 10−11 m/W) and OL threshold (1.5 × 1013 W/m2) of PA_4AP was found to be higher than the values of HPA, suggesting hydrogen-bonding mediated NLO behaviour marked by reverse saturable absorption mechanisms. DFT calculations performed on optimized HPA and PA_4AP structures in comparison to the crystallographic structure of PA_4AP theoretically predict the smallest HOMO-LUMO gap (1.574 eV), the highest electrophilicity (19.203 eV), and the lowest chemical hardness (0.787 eV) for the crystallographic PA_4AP species compared to the other systems. The experimental results confirm the superior third-order NLO performance of the PA_4AP material driven by hydrogen bond interactions in the supramolecular scaffold. © 2026 Elsevier B.V.
000168563 540__ $$9info:eu-repo/semantics/closedAccess$$aAll rights reserved$$uhttp://www.europeana.eu/rights/rr-f/
000168563 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000168563 700__ $$aPardos, Jorge$$uUniversidad de Zaragoza
000168563 700__ $$aZangrando, Ennio
000168563 700__ $$aEcheverría, Jorge
000168563 700__ $$aDas, Chandan
000168563 700__ $$aRamakrishna, Dileep
000168563 700__ $$aManjunatha, K.B.
000168563 700__ $$aSanyal, Ria
000168563 7102_ $$12013$$2765$$aUniversidad de Zaragoza$$bDpto. Química Orgánica$$cÁrea Química Orgánica
000168563 773__ $$g1359 (2026), 145493$$pJ. mol. struct.$$tJOURNAL OF MOLECULAR STRUCTURE$$x0022-2860
000168563 8564_ $$s7960733$$uhttps://zaguan.unizar.es/record/168563/files/texto_completo.pdf$$yVersión publicada
000168563 8564_ $$s2461455$$uhttps://zaguan.unizar.es/record/168563/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000168563 909CO $$ooai:zaguan.unizar.es:168563$$particulos$$pdriver
000168563 951__ $$a2026-02-11-10:27:15
000168563 980__ $$aARTICLE