Abstract
Diphenylmethane (DPM) is an important raw material for organic synthesis. Due to its wide range of application, it has become a research hotspot. To study the effect of external electric field (EEF) on DPM, density functional theory (DFT) is employed to optimize the ground state geometry of DPM under electrostatic fields of 0–0.0125 a.u. (0–0.6428 × 1010 V/m), and the molecular total energy is obtained. On this basis, the vibrational frequencies of DPM under EEF are calculated, and its infrared (IR) spectra are obtained. Finally, the time-dependent density functional theory (TDDFT) is employed to investigate the change in the UV–Vis spectra of DPM under EEF. The results indicate that EEF has strong impact on the molecular geometry configuration. With the enhancement of EEF, the vibration Stark effect of IR spectra is obvious, the UV–Vis absorption peaks are significantly redshift, and the molecule molar absorption coefficient decreases gradually. This work provides theoretical support for the wider application, as well as reference significance for other aromatic compounds.
Published Version
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