Gas-phase IR cross-sections and single crystal structures data for atmospheric relevant nitrocatechols

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 265; p. 120379
• Main Authors: Roman, Claudiu, Roman, Tiberiu, Arsene, Cecilia, Bejan, Iustinian-Gabriel, Olariu, Romeo-Iulian
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.01.2022
• Subjects: Gas-phase; IR cross sections; Nitrocatechols; Single-crystals; Gas-phase; Nitrocatechols; IR cross sections; Single-crystals
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2021.120379

[Display omitted] •Gas-phase IR absolute and integral absorption cross-sections of four nitrocatechols.•Intercomparison of two methods for the estimation of gas-phase concentrations.•Elementary cell structures of the single crystal of four nitrocatechols The gas-phase IR absorption cross sections for 3-nitrocatechol, 5-methyl-3-nitrocatechol, 4-nitrocatechol and 4-methyl-5-nitrocatechol were evaluated using the ESC-Q-UAIC (the environmental simulation chamber made of quartz from the “Alexandru Ioan Cuza” University of Iasi, Romania) photoreactor facilities. Specific infrared absorptions and integrated band intensities in the range of 650–4000 cm−1 were investigated by long path gas-phase FT-IR technique. Two different addition methods (solid and liquid transfer methods) of nitrocatechols into the reactor were employed in these investigations. All investigated nitrocatechols were synthesized and characterized by X-ray diffraction spectroscopy techniques beside traditional nuclear magnetic resonance (NMR) and infrared (IR) spectroscopy in order to evaluate their structure-properties relationship in gas and solid phase. This study reports for the first time the gas-phase infrared cross sections and the X-ray diffraction analysis for (methyl) nitrocatechols.