Multimodal characterization of a pyrazolo[3,4-<i>b</i>]pyridine aldehyde: quantum chemical insights, NLO activity and VEGFR-2 docking/molecular dynamics.

ABSTRACT: The aldehyde-functionalized pyrazolo[3,4-b]pyridine derivative CJ129 was examined in the solid state for the first time using single-crystal X-ray diffraction. The analysis showed that the molecule adopts a monoclinic P2₁/c arrangement, in which the packing is supported by π-π stacking interactions of 3.683 Å between the molecules. To gain a broader picture of its behavior, we combined several quantum-chemical approaches-DFT using M06-2X/def2-TZVPP and TD-DFT with CAM-B3LYP/6-311++G(d,p)-to explore its electronic properties, chemical reactivity, and nonlinear optical (NLO) response. CJ129 features a moderate HOMO-LUMO separation (6.17 eV), a notably high electrophilicity index (ω = 70.31 kcal mol^-1), and clear evidence of intramolecular cha

SUBMITTER: Acosta-Quiroga K 

PROVIDER: S-EPMC12875399 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature