Rational design of superalkali-based novel calix[4]pyridine alkalides as high performance nonlinear optical materials.

ABSTRACT: In the present work, novel superalkali-based calix[4]pyridine alkalides have been designed as excess electron compounds using DFT simulations. The computed interaction energies (-32.3 to -64.5 kcal mol^-1) and vertical ionization energies (2.51 to 2.79 eV) indicate the stability of the designed alkalides. The highest charge at Li^- alkalide in the K₃O⁺CXP[4]Li^- is -0.486 |e| as analyzed by natural population analysis. The investigated complexes exhibit reduced HOMO-LUMO energy gaps (0.30-0.50 eV) in comparison to pure calix[4]pyridine (5.69 eV). The IRI and QTAIM analyses indicate that the CXP[4] interacts with superalkali clusters and Li metal via non-covalent interactions. These superalkali-based alkalides possess absorption max

SUBMITTER: Bano R 

PROVIDER: S-EPMC11851273 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature