Work

Spectroscopic and energetic properties of anisole: insights into S1 and D0 states

Year: 2026

Type: article

Abstract: The vibronic spectra of gas-phase anisole molecules were obtained using the resonance-enhanced multiphoton ionization (REMPI) method, providing detailed insights into the electronic structure of anisole in its first excited state (S 1 ). The S 1 ← S 0 electronic transition energy was determined to be 36,385 ± 4 cm −1 . Furthermore, photoelectron images were captured by ionizing anisole at various wavelengths, with the S 1 0 0 band origin selected as the intermediate state. These measurements allowed for a comprehensive analysis of the electronic and structural characteristics of anisole in its cationic ground state (D 0 ). In turn, the adiabatic ionization energy of anisole was found to be 66,368 ± 8 cm −1 , shedding light on the energetics of the ionization process in this molecule. Collectively, advanced theoretical calculations were performed to assign the vibrational levels of both the S 1 and D 0 states of anisole. These calculations provided a theoretical framework for understanding the vibrational behavior of anisole in its excited and cationic states.

Source: Chemical Physics Impact

DOI: 10.1016/j.chphi.2026.101126