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Computational insights into physical and chemical properties of phenyl isocyanate under external electric field: A DFT-based study.
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DOI：10.1016/j.cplett.2026.142788.png)
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Abstract
En 中文
Phenyl isocyanate (PI) is an important chemical substance in various industries, but it is highly toxic and reactive. An external electric field (EEF) offers a promising way for the degradation of toxic substances. This study investigated the reactive behavior of PI under EEF using density functional theory (DFT) and the basis set B3LYP/6-311G+(d). The results show that increasing EEF (0 to 15.43 V.nm(-1)) leads to C-N bond elongation, reduced dissociation energy, increased dipole moment, and enhanced bond instability. These results offer theoretical insights into the electric field-driven degradation response of PI and suggest potential environmental applications.
Keywords:
Phenyl isocyanate
DFT
External electric field
Vibrational spectroscopy
Degradation
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3.1
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