ArticleJournal of molecular modeling2026
Electric-field-induced modulation of the structural and chemical properties of phenylsilane: a theoretical investigation.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextPhenylsilane is an organosilicon molecule containing a silyl group attached to a benzene ring and is widely used as a hydrogen source in organic transformations such as the Mukaiyama hydration reaction. Understanding how external electric fields influence its structural and spectroscopic properties is important for clarifying field-induced molecular behavior. In this work, the effects of external electric fields on the C-C and Si-C bond lengths, total energy, infrared (IR) spectrum, Raman spectrum, UV-vis absorption spectrum, and bond dissociation energy of phenylsilane are investigated. The results show that increasing the electric field strength induces redshifts in several vibrational absorption peaks, including a shift of up to 250 cm
methodsAll calculations were performed using density functional theory (DFT) at the B3LYP/6-31+G(d) level of theory. Geometry optimizations and vibrational frequency analyses were carried out under different external electric field strengths. Infrared and Raman spectra as well as UV-vis absorption spectra were obtained based on the optimized molecular structures. All quantum chemical calculations were performed using the Gaussian 16W software package.
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