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Context <p>Phenylsilane 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&#xa0;cm<InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(^{-1}\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mrow /> <mrow> <mo>-</mo> <mn>1</mn> </mrow> </mmultiscripts> </math></EquationSource> </InlineEquation> for the Si–H vibrational mode, and leads to the appearance of new spectral features. At the maximum applied field strength, the Si–C bond length decreased from 1.882 to 1.842 Å, while the HOMO–LUMO gap decreased from 5.41 to 3.87 eV. In addition, several Raman peaks become more distinct with increasing electric field intensity. The bond length, total energy, UV–vis absorption characteristics, and the bond dissociation energy also exhibit systematic changes under different electric field strengths.</p> Methods <p>All 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.</p>

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Electric-field-induced modulation of the structural and chemical properties of phenylsilane: a theoretical investigation

  • 期刊论文

  • 发表日期：

    2026年7月20日

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  • Cheng He,
  • Muhammad Kashif Majeed,
  • Muhammad Idrees,
  • Yuzhu Liu,
  • Muhammad Umar Majeed

摘要

Context

Phenylsilane 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 \(^{-1}\) - 1 for the Si–H vibrational mode, and leads to the appearance of new spectral features. At the maximum applied field strength, the Si–C bond length decreased from 1.882 to 1.842 Å, while the HOMO–LUMO gap decreased from 5.41 to 3.87 eV. In addition, several Raman peaks become more distinct with increasing electric field intensity. The bond length, total energy, UV–vis absorption characteristics, and the bond dissociation energy also exhibit systematic changes under different electric field strengths.

Methods

All 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.