The extent of charge transfer: A qualitative computational study on electronic transitions of unsymmetrical squarylium dyes

摘要: Abstract The nature of lowest energy electron transitions unsymmetric squarylium (USQ) dyes has been studied through ab initio and DFT methods with Le Bahers’s diagnosing indexes. Soliton structure atomic charge alternation bond length data indicates the asymmetric distribution respect to geometry. Unlike in symmetrical counterparts, occurrence ground state dipole moment along large transition moments associated point up experimentalist’s hypothesis greater charge-transfer (CT) character USQ derivatives. However, poor net transferred (∼0.5e), negligible CT distance (0–1.2 A), maximum ratio increment depletion barycenters (above 90%) H-index illustrates behavior No correlation seen for transfer transition. present work offers a design principle that instead derivatives, analogs which are easy synthesize workup, hence low cost derivatives can be preferred as sensitizers DSSC.