Spectroscopic Characterization of Model Compounds, Reactants, and Byproducts Connected with an Isocyanate Production Chain,Industrial & Engineering Chemistry Research

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Spectroscopic Characterization of Model Compounds, Reactants, and Byproducts Connected with an Isocyanate Production Chain
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2018-05-24 , DOI: 10.1021/acs.iecr.8b00853
Emma K. Gibson ₁ , June Callison ₁ , John M. Winfield ₁ , Andrew Sutherland ₁ , Robert H. Carr ₂ , Archie Eaglesham ₂ , Stewart F. Parker ₃ , David Lennon ₁

Affiliation

Aromatic amines and amine hydrochloride salts play an important part in certain large-scale isocyanate production chains. For the first time, via a combination of periodic-DFT calculations, infrared spectroscopy, and inelastic neutron scattering, this work provides a comprehensive vibrational assignment of 4-benzylaniline (C₆H₄CH₂C₆H₄NH₂), 4,4′-methylenedianiline (H₂NC₆H₄CH₂C₆H₄NH₂), and their associated amine hydrochloride salts. Deuterated analogues are additionally utilized to assist vibrational assignments. The heightened awareness of vibrational transitions for these technically relevant reagents and byproducts provides the opportunity to apply infrared spectroscopy as an in-line diagnostic tool within the industrial-scale process operation.

中文翻译：

与异氰酸酯生产链相连的模型化合物，反应物和副产物的光谱表征

芳香胺和盐酸盐胺在某些大规模的异氰酸酯生产链中起着重要的作用。通过结合周期性DFT计算，红外光谱和非弹性中子散射，这项工作首次提供了4-苄基苯胺（C ₆ H ₄ CH ₂ C ₆ H ₄ NH ₂）的全面振动分配，4， 4'-亚甲基二苯胺（H ₂ NC ₆ H ₄ CH ₂ C ₆ H ₄ NH ₂）及其相关的胺盐酸盐。氘代类似物还用于辅助振动分配。这些技术上相关的试剂和副产物对振动转变的认识提高，为有机红外光谱作为工业规模过程操作中的在线诊断工具提供了机会。

更新日期：2018-05-25

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